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/S100A9-5UTR-c3a7d6ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9-5UTR-c3a7d6ab/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/S100A9-5UTR-c3a7d6ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9-5UTR-c3a7d6ab/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/S100A9-5UTR-c3a7d6ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9-5UTR-c3a7d6ab/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/S100A9-5UTR-c3a7d6ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9-5UTR-c3a7d6ab/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/S100A9-5UTR-c3a7d6ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9-5UTR-c3a7d6ab/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/S100A9-5UTR-c3a7d6ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9-5UTR-c3a7d6ab/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/S100A9-5UTR-c3a7d6ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9-5UTR-c3a7d6ab/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/S100A9-5UTR-c3a7d6ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9-5UTR-c3a7d6ab/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/S100A9-5UTR-c3a7d6ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9-5UTR-c3a7d6ab/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/S100A9-5UTR-c3a7d6ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9-5UTR-c3a7d6ab/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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -261.814949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.814949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.814949 (E_RNA) where: Base-Base interactions energy: -143.068 where: short stacking energy: -89.341 Base-Backbone interact. energy: 0.041 local terms energy: -118.788313 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -202.413559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.413559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.413559 (E_RNA) where: Base-Base interactions energy: -94.531 where: short stacking energy: -73.004 Base-Backbone interact. energy: 0.706 local terms energy: -108.588747 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -14.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -218.540188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.540188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.540188 (E_RNA) where: Base-Base interactions energy: -121.358 where: short stacking energy: -55.815 Base-Backbone interact. energy: -0.163 local terms energy: -97.019693 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -10.187 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -141.845060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.845060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.845060 (E_RNA) where: Base-Base interactions energy: -54.924 where: short stacking energy: -51.032 Base-Backbone interact. energy: -0.572 local terms energy: -86.349514 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: 3.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -301.644932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.644932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.644932 (E_RNA) where: Base-Base interactions energy: -180.726 where: short stacking energy: -105.112 Base-Backbone interact. energy: -0.194 local terms energy: -120.724984 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -21.209 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: 4 Temperature: 1.050000 Total energy: -231.823408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.823408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.823408 (E_RNA) where: Base-Base interactions energy: -102.883 where: short stacking energy: -91.825 Base-Backbone interact. energy: -0.317 local terms energy: -128.623383 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -31.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -191.748740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.748740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.748740 (E_RNA) where: Base-Base interactions energy: -89.433 where: short stacking energy: -62.821 Base-Backbone interact. energy: -0.122 local terms energy: -102.194389 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -6.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -212.307922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.307922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.307922 (E_RNA) where: Base-Base interactions energy: -112.522 where: short stacking energy: -72.310 Base-Backbone interact. energy: 0.740 local terms energy: -100.525504 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -15.375 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: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -188.335473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.335473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.335473 (E_RNA) where: Base-Base interactions energy: -107.496 where: short stacking energy: -62.045 Base-Backbone interact. energy: -0.309 local terms energy: -80.530645 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -6.631 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: 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: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -327.703302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.703302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.703302 (E_RNA) where: Base-Base interactions energy: -200.604 where: short stacking energy: -113.254 Base-Backbone interact. energy: -1.104 local terms energy: -125.994778 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -23.914 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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -298.499489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.499489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.499489 (E_RNA) where: Base-Base interactions energy: -186.416 where: short stacking energy: -84.903 Base-Backbone interact. energy: 0.421 local terms energy: -112.504442 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -19.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -210.228271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.228271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.228271 (E_RNA) where: Base-Base interactions energy: -95.049 where: short stacking energy: -77.126 Base-Backbone interact. energy: 0.277 local terms energy: -115.456170 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -19.727 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: 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: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -175.612421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.612421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.612421 (E_RNA) where: Base-Base interactions energy: -93.081 where: short stacking energy: -40.817 Base-Backbone interact. energy: -0.302 local terms energy: -82.229401 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -0.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -205.316668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.316668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.316668 (E_RNA) where: Base-Base interactions energy: -112.409 where: short stacking energy: -68.158 Base-Backbone interact. energy: -0.222 local terms energy: -92.685351 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -11.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -146.425646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.425646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.425646 (E_RNA) where: Base-Base interactions energy: -55.295 where: short stacking energy: -48.252 Base-Backbone interact. energy: -0.244 local terms energy: -90.887006 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -1.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -309.218082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.218082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.218082 (E_RNA) where: Base-Base interactions energy: -181.556 where: short stacking energy: -116.188 Base-Backbone interact. energy: -1.542 local terms energy: -126.120555 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -339.164400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.164400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.164400 (E_RNA) where: Base-Base interactions energy: -219.624 where: short stacking energy: -114.870 Base-Backbone interact. energy: -0.836 local terms energy: -118.704271 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -172.873937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.873937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.873937 (E_RNA) where: Base-Base interactions energy: -74.935 where: short stacking energy: -49.871 Base-Backbone interact. energy: -0.126 local terms energy: -97.812808 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -14.278 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: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -177.424970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.424970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.424970 (E_RNA) where: Base-Base interactions energy: -79.241 where: short stacking energy: -65.324 Base-Backbone interact. energy: 1.492 local terms energy: -99.676142 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -14.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -141.995711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.995711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.995711 (E_RNA) where: Base-Base interactions energy: -56.083 where: short stacking energy: -44.714 Base-Backbone interact. energy: -0.537 local terms energy: -85.374930 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: 2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -131.037952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.037952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.037952 (E_RNA) where: Base-Base interactions energy: -48.786 where: short stacking energy: -37.608 Base-Backbone interact. energy: 3.241 local terms energy: -85.492996 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: 2.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -357.024482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.024482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.024482 (E_RNA) where: Base-Base interactions energy: -214.563 where: short stacking energy: -115.439 Base-Backbone interact. energy: -3.026 local terms energy: -139.435483 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -30.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -304.541703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.541703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.541703 (E_RNA) where: Base-Base interactions energy: -182.519 where: short stacking energy: -107.860 Base-Backbone interact. energy: -0.267 local terms energy: -121.754837 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -23.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -399.015548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.015548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.015548 (E_RNA) where: Base-Base interactions energy: -263.287 where: short stacking energy: -122.075 Base-Backbone interact. energy: -0.567 local terms energy: -135.160699 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -377.327524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.327524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.327524 (E_RNA) where: Base-Base interactions energy: -260.041 where: short stacking energy: -108.951 Base-Backbone interact. energy: -0.466 local terms energy: -116.820230 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -29.140 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: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -175.184887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.184887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.184887 (E_RNA) where: Base-Base interactions energy: -76.431 where: short stacking energy: -56.179 Base-Backbone interact. energy: -0.196 local terms energy: -98.557985 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -8.530 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: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -189.729560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.729560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.729560 (E_RNA) where: Base-Base interactions energy: -109.976 where: short stacking energy: -54.663 Base-Backbone interact. energy: -2.970 local terms energy: -76.784395 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -163.673351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.673351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.673351 (E_RNA) where: Base-Base interactions energy: -65.907 where: short stacking energy: -44.648 Base-Backbone interact. energy: -0.243 local terms energy: -97.523819 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -13.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -134.322905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.322905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.322905 (E_RNA) where: Base-Base interactions energy: -55.633 where: short stacking energy: -53.963 Base-Backbone interact. energy: -0.334 local terms energy: -78.355983 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 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: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -375.812273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.812273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.812273 (E_RNA) where: Base-Base interactions energy: -224.716 where: short stacking energy: -110.156 Base-Backbone interact. energy: -1.917 local terms energy: -149.179361 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -35.501 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: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -440.364131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.364131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.364131 (E_RNA) where: Base-Base interactions energy: -305.997 where: short stacking energy: -136.966 Base-Backbone interact. energy: -0.491 local terms energy: -133.875362 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -332.823842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.823842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.823842 (E_RNA) where: Base-Base interactions energy: -201.837 where: short stacking energy: -91.046 Base-Backbone interact. energy: -0.496 local terms energy: -130.490630 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -354.512425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.512425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.512425 (E_RNA) where: Base-Base interactions energy: -226.954 where: short stacking energy: -98.301 Base-Backbone interact. energy: -0.295 local terms energy: -127.262735 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -228.032231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.032231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.032231 (E_RNA) where: Base-Base interactions energy: -125.474 where: short stacking energy: -68.086 Base-Backbone interact. energy: -0.914 local terms energy: -101.644604 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -12.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -211.486189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.486189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.486189 (E_RNA) where: Base-Base interactions energy: -100.830 where: short stacking energy: -66.429 Base-Backbone interact. energy: -0.438 local terms energy: -110.218052 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -8.094 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: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -168.690394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.690394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.690394 (E_RNA) where: Base-Base interactions energy: -70.626 where: short stacking energy: -48.995 Base-Backbone interact. energy: -0.456 local terms energy: -97.608479 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -6.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -147.287097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.287097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.287097 (E_RNA) where: Base-Base interactions energy: -48.336 where: short stacking energy: -45.145 Base-Backbone interact. energy: -0.292 local terms energy: -98.658435 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -11.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 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: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -473.351706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.351706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.351706 (E_RNA) where: Base-Base interactions energy: -319.999 where: short stacking energy: -146.796 Base-Backbone interact. energy: -0.178 local terms energy: -153.174676 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -385.356512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.356512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.356512 (E_RNA) where: Base-Base interactions energy: -252.044 where: short stacking energy: -128.093 Base-Backbone interact. energy: -0.260 local terms energy: -133.052441 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -39.422 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: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -346.814605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.814605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.814605 (E_RNA) where: Base-Base interactions energy: -214.761 where: short stacking energy: -90.786 Base-Backbone interact. energy: -1.851 local terms energy: -130.202392 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -381.090138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.090138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.090138 (E_RNA) where: Base-Base interactions energy: -256.816 where: short stacking energy: -107.171 Base-Backbone interact. energy: 2.158 local terms energy: -126.432893 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -195.379148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.379148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.379148 (E_RNA) where: Base-Base interactions energy: -107.383 where: short stacking energy: -60.574 Base-Backbone interact. energy: -0.311 local terms energy: -87.685347 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -9.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -203.775888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.775888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.775888 (E_RNA) where: Base-Base interactions energy: -107.488 where: short stacking energy: -71.416 Base-Backbone interact. energy: -0.201 local terms energy: -96.086975 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -16.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -151.125601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.125601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.125601 (E_RNA) where: Base-Base interactions energy: -64.004 where: short stacking energy: -53.639 Base-Backbone interact. energy: -0.181 local terms energy: -86.940623 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -1.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -137.980104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.980104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.980104 (E_RNA) where: Base-Base interactions energy: -70.844 where: short stacking energy: -47.104 Base-Backbone interact. energy: 4.156 local terms energy: -71.291879 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -11.560 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -475.210706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.210706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.210706 (E_RNA) where: Base-Base interactions energy: -316.598 where: short stacking energy: -152.760 Base-Backbone interact. energy: -0.976 local terms energy: -157.637138 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 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: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -398.308902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.308902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.308902 (E_RNA) where: Base-Base interactions energy: -257.725 where: short stacking energy: -126.017 Base-Backbone interact. energy: -1.649 local terms energy: -138.934975 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -382.954042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.954042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.954042 (E_RNA) where: Base-Base interactions energy: -236.236 where: short stacking energy: -115.329 Base-Backbone interact. energy: -0.069 local terms energy: -146.649049 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -35.663 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: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -398.953111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.953111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.953111 (E_RNA) where: Base-Base interactions energy: -273.504 where: short stacking energy: -117.109 Base-Backbone interact. energy: -0.295 local terms energy: -125.154386 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -30.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -197.571607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.571607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.571607 (E_RNA) where: Base-Base interactions energy: -96.222 where: short stacking energy: -75.008 Base-Backbone interact. energy: 0.370 local terms energy: -101.719187 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -10.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -166.236456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.236456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.236456 (E_RNA) where: Base-Base interactions energy: -59.984 where: short stacking energy: -58.250 Base-Backbone interact. energy: -0.071 local terms energy: -106.181158 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -13.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -143.458993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.458993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.458993 (E_RNA) where: Base-Base interactions energy: -62.678 where: short stacking energy: -47.404 Base-Backbone interact. energy: -0.093 local terms energy: -80.687871 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -5.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -131.900185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.900185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.900185 (E_RNA) where: Base-Base interactions energy: -51.843 where: short stacking energy: -50.804 Base-Backbone interact. energy: -1.001 local terms energy: -79.055904 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -5.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -484.505218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.505218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.505218 (E_RNA) where: Base-Base interactions energy: -328.972 where: short stacking energy: -136.904 Base-Backbone interact. energy: -0.119 local terms energy: -155.414069 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -43.091 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: 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: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -371.502570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.502570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.502570 (E_RNA) where: Base-Base interactions energy: -233.315 where: short stacking energy: -112.376 Base-Backbone interact. energy: -0.456 local terms energy: -137.731568 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -435.387675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.387675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.387675 (E_RNA) where: Base-Base interactions energy: -297.908 where: short stacking energy: -127.087 Base-Backbone interact. energy: -0.103 local terms energy: -137.376746 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -18.523 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: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -362.167656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.167656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.167656 (E_RNA) where: Base-Base interactions energy: -243.567 where: short stacking energy: -91.000 Base-Backbone interact. energy: 0.166 local terms energy: -118.766040 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -21.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -199.675736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.675736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.675736 (E_RNA) where: Base-Base interactions energy: -99.666 where: short stacking energy: -51.005 Base-Backbone interact. energy: -0.547 local terms energy: -99.463098 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -2.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -161.889857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.889857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.889857 (E_RNA) where: Base-Base interactions energy: -64.427 where: short stacking energy: -48.943 Base-Backbone interact. energy: -0.315 local terms energy: -97.147755 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -2.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -141.479119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.479119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.479119 (E_RNA) where: Base-Base interactions energy: -47.924 where: short stacking energy: -45.308 Base-Backbone interact. energy: -0.751 local terms energy: -92.804178 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -126.883559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.883559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.883559 (E_RNA) where: Base-Base interactions energy: -37.523 where: short stacking energy: -36.084 Base-Backbone interact. energy: -0.362 local terms energy: -88.998316 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -468.585822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.585822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.585822 (E_RNA) where: Base-Base interactions energy: -318.509 where: short stacking energy: -146.262 Base-Backbone interact. energy: -0.767 local terms energy: -149.309937 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -43.093 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: 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: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -462.724776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.724776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.724776 (E_RNA) where: Base-Base interactions energy: -317.186 where: short stacking energy: -142.410 Base-Backbone interact. energy: -0.222 local terms energy: -145.316757 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -21.487 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: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -414.087628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.087628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.087628 (E_RNA) where: Base-Base interactions energy: -274.637 where: short stacking energy: -127.700 Base-Backbone interact. energy: -0.126 local terms energy: -139.324257 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -32.052 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: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -367.467113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.467113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.467113 (E_RNA) where: Base-Base interactions energy: -231.992 where: short stacking energy: -105.415 Base-Backbone interact. energy: -0.299 local terms energy: -135.175640 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -213.726037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.726037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.726037 (E_RNA) where: Base-Base interactions energy: -122.198 where: short stacking energy: -76.080 Base-Backbone interact. energy: -0.302 local terms energy: -91.226103 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -7.009 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: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -207.438969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.438969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.438969 (E_RNA) where: Base-Base interactions energy: -112.104 where: short stacking energy: -71.963 Base-Backbone interact. energy: -0.496 local terms energy: -94.838898 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -9.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -161.805146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.805146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.805146 (E_RNA) where: Base-Base interactions energy: -71.043 where: short stacking energy: -43.989 Base-Backbone interact. energy: -2.132 local terms energy: -88.630315 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -4.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -148.357729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.357729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.357729 (E_RNA) where: Base-Base interactions energy: -65.003 where: short stacking energy: -43.714 Base-Backbone interact. energy: -1.008 local terms energy: -82.346272 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: 3.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -130.612181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.612181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.612181 (E_RNA) where: Base-Base interactions energy: -46.893 where: short stacking energy: -45.678 Base-Backbone interact. energy: 1.060 local terms energy: -84.778721 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -18.697 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: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -466.672962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.672962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.672962 (E_RNA) where: Base-Base interactions energy: -314.882 where: short stacking energy: -141.831 Base-Backbone interact. energy: -0.129 local terms energy: -151.662200 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -467.086270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.086270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.086270 (E_RNA) where: Base-Base interactions energy: -317.225 where: short stacking energy: -152.648 Base-Backbone interact. energy: -0.033 local terms energy: -149.828142 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -43.267 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: 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: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -433.515723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.515723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.515723 (E_RNA) where: Base-Base interactions energy: -292.743 where: short stacking energy: -132.580 Base-Backbone interact. energy: -0.369 local terms energy: -140.403896 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -340.016161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.016161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.016161 (E_RNA) where: Base-Base interactions energy: -228.159 where: short stacking energy: -105.793 Base-Backbone interact. energy: -0.666 local terms energy: -111.191110 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -27.121 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: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -249.803218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.803218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.803218 (E_RNA) where: Base-Base interactions energy: -142.512 where: short stacking energy: -84.566 Base-Backbone interact. energy: -0.648 local terms energy: -106.643473 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -14.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -225.812522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.812522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.812522 (E_RNA) where: Base-Base interactions energy: -120.997 where: short stacking energy: -67.372 Base-Backbone interact. energy: 0.073 local terms energy: -104.887679 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -10.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -161.049536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.049536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.049536 (E_RNA) where: Base-Base interactions energy: -64.685 where: short stacking energy: -53.085 Base-Backbone interact. energy: -1.074 local terms energy: -95.289942 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -6.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -144.424924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.424924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.424924 (E_RNA) where: Base-Base interactions energy: -58.144 where: short stacking energy: -41.777 Base-Backbone interact. energy: 2.088 local terms energy: -88.368530 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -11.610 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: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -139.509926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.509926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.509926 (E_RNA) where: Base-Base interactions energy: -40.480 where: short stacking energy: -36.909 Base-Backbone interact. energy: -0.098 local terms energy: -98.931356 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -10.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -481.629343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.629343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.629343 (E_RNA) where: Base-Base interactions energy: -322.968 where: short stacking energy: -153.032 Base-Backbone interact. energy: -0.312 local terms energy: -158.349112 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -452.857374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.857374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.857374 (E_RNA) where: Base-Base interactions energy: -311.119 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.023 local terms energy: -141.716197 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -38.151 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: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -462.568476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.568476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.568476 (E_RNA) where: Base-Base interactions energy: -313.024 where: short stacking energy: -144.249 Base-Backbone interact. energy: -0.012 local terms energy: -149.532459 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -368.285520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.285520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.285520 (E_RNA) where: Base-Base interactions energy: -232.413 where: short stacking energy: -104.365 Base-Backbone interact. energy: -0.837 local terms energy: -135.035814 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -315.294926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.294926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.294926 (E_RNA) where: Base-Base interactions energy: -186.131 where: short stacking energy: -89.171 Base-Backbone interact. energy: 0.680 local terms energy: -129.843493 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -241.286415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.286415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.286415 (E_RNA) where: Base-Base interactions energy: -145.953 where: short stacking energy: -79.495 Base-Backbone interact. energy: -0.734 local terms energy: -94.599342 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -5.586 tors. eta vs tors. theta energy: -17.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -202.825910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.825910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.825910 (E_RNA) where: Base-Base interactions energy: -94.717 where: short stacking energy: -71.149 Base-Backbone interact. energy: -0.630 local terms energy: -107.479118 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -15.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -187.346803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.346803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.346803 (E_RNA) where: Base-Base interactions energy: -97.929 where: short stacking energy: -53.817 Base-Backbone interact. energy: -0.500 local terms energy: -88.917491 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -6.141 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: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -144.975249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.975249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.975249 (E_RNA) where: Base-Base interactions energy: -44.105 where: short stacking energy: -40.733 Base-Backbone interact. energy: -0.596 local terms energy: -100.273982 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -4.860 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: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -152.337057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.337057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.337057 (E_RNA) where: Base-Base interactions energy: -78.710 where: short stacking energy: -52.930 Base-Backbone interact. energy: -1.060 local terms energy: -72.567037 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -12.193 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: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -467.688071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.688071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.688071 (E_RNA) where: Base-Base interactions energy: -309.097 where: short stacking energy: -139.894 Base-Backbone interact. energy: -0.059 local terms energy: -158.532382 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -462.587826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.587826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.587826 (E_RNA) where: Base-Base interactions energy: -307.370 where: short stacking energy: -139.874 Base-Backbone interact. energy: 0.809 local terms energy: -156.026267 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -454.498533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.498533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.498533 (E_RNA) where: Base-Base interactions energy: -300.540 where: short stacking energy: -132.777 Base-Backbone interact. energy: -0.022 local terms energy: -153.936609 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -374.318460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.318460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.318460 (E_RNA) where: Base-Base interactions energy: -234.400 where: short stacking energy: -115.520 Base-Backbone interact. energy: -1.028 local terms energy: -138.890400 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -19.247 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: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -331.087622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.087622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.087622 (E_RNA) where: Base-Base interactions energy: -199.574 where: short stacking energy: -115.966 Base-Backbone interact. energy: -0.908 local terms energy: -130.605655 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -37.676 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: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -260.317577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.317577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.317577 (E_RNA) where: Base-Base interactions energy: -156.331 where: short stacking energy: -98.849 Base-Backbone interact. energy: -0.818 local terms energy: -103.169361 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -23.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -172.702732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.702732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.702732 (E_RNA) where: Base-Base interactions energy: -78.337 where: short stacking energy: -49.111 Base-Backbone interact. energy: 2.232 local terms energy: -96.597470 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -5.054 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: 8, replica: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -179.540698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.540698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.540698 (E_RNA) where: Base-Base interactions energy: -72.574 where: short stacking energy: -44.955 Base-Backbone interact. energy: -0.362 local terms energy: -106.604257 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -150.318482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.318482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.318482 (E_RNA) where: Base-Base interactions energy: -69.523 where: short stacking energy: -61.293 Base-Backbone interact. energy: 0.465 local terms energy: -81.260047 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -3.303 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: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -165.110454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.110454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.110454 (E_RNA) where: Base-Base interactions energy: -88.499 where: short stacking energy: -54.829 Base-Backbone interact. energy: -0.431 local terms energy: -76.180607 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -8.047 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: 16 Temperature: 0.900000 Total energy: -473.084369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.084369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.084369 (E_RNA) where: Base-Base interactions energy: -323.982 where: short stacking energy: -151.383 Base-Backbone interact. energy: -0.009 local terms energy: -149.093702 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -467.308003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.308003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.308003 (E_RNA) where: Base-Base interactions energy: -314.467 where: short stacking energy: -153.419 Base-Backbone interact. energy: -0.001 local terms energy: -152.840784 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -457.039045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.039045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.039045 (E_RNA) where: Base-Base interactions energy: -307.603 where: short stacking energy: -129.507 Base-Backbone interact. energy: -0.207 local terms energy: -149.228882 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -377.495539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.495539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.495539 (E_RNA) where: Base-Base interactions energy: -233.658 where: short stacking energy: -123.902 Base-Backbone interact. energy: -0.142 local terms energy: -143.695431 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -43.004 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: 16 Temperature: 1.100000 Total energy: -289.865079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.865079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.865079 (E_RNA) where: Base-Base interactions energy: -173.309 where: short stacking energy: -92.229 Base-Backbone interact. energy: -1.210 local terms energy: -115.346514 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -282.865308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.865308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.865308 (E_RNA) where: Base-Base interactions energy: -169.896 where: short stacking energy: -85.403 Base-Backbone interact. energy: -0.991 local terms energy: -111.978136 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -18.583 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: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -192.596010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.596010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.596010 (E_RNA) where: Base-Base interactions energy: -93.430 where: short stacking energy: -44.768 Base-Backbone interact. energy: -1.434 local terms energy: -97.732092 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -3.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -156.296131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.296131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.296131 (E_RNA) where: Base-Base interactions energy: -51.567 where: short stacking energy: -51.567 Base-Backbone interact. energy: -0.130 local terms energy: -104.598688 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -12.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -152.177353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.177353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.177353 (E_RNA) where: Base-Base interactions energy: -57.686 where: short stacking energy: -54.988 Base-Backbone interact. energy: 0.460 local terms energy: -94.952006 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -7.817 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: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -129.938891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.938891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.938891 (E_RNA) where: Base-Base interactions energy: -46.914 where: short stacking energy: -33.437 Base-Backbone interact. energy: 0.550 local terms energy: -83.574634 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: 2.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -469.443989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.443989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.443989 (E_RNA) where: Base-Base interactions energy: -306.179 where: short stacking energy: -134.637 Base-Backbone interact. energy: -0.396 local terms energy: -162.869365 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -25.944 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: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -469.610891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.610891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.610891 (E_RNA) where: Base-Base interactions energy: -316.112 where: short stacking energy: -142.764 Base-Backbone interact. energy: -0.030 local terms energy: -153.468689 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -459.357061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.357061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.357061 (E_RNA) where: Base-Base interactions energy: -309.347 where: short stacking energy: -135.671 Base-Backbone interact. energy: -0.004 local terms energy: -150.006107 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -379.072725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.072725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.072725 (E_RNA) where: Base-Base interactions energy: -249.926 where: short stacking energy: -121.278 Base-Backbone interact. energy: -0.060 local terms energy: -129.086223 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -278.982517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.982517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.982517 (E_RNA) where: Base-Base interactions energy: -171.361 where: short stacking energy: -89.441 Base-Backbone interact. energy: -1.300 local terms energy: -106.322140 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -16.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -250.501232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.501232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.501232 (E_RNA) where: Base-Base interactions energy: -129.252 where: short stacking energy: -85.878 Base-Backbone interact. energy: 1.330 local terms energy: -122.578938 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -223.693590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.693590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.693590 (E_RNA) where: Base-Base interactions energy: -121.346 where: short stacking energy: -74.697 Base-Backbone interact. energy: -0.871 local terms energy: -101.476610 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -13.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -144.615457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.615457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.615457 (E_RNA) where: Base-Base interactions energy: -52.147 where: short stacking energy: -39.570 Base-Backbone interact. energy: -0.161 local terms energy: -92.306978 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -1.758 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: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -142.115195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.115195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.115195 (E_RNA) where: Base-Base interactions energy: -44.927 where: short stacking energy: -36.799 Base-Backbone interact. energy: -0.130 local terms energy: -97.058361 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -4.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -141.916811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.916811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.916811 (E_RNA) where: Base-Base interactions energy: -56.341 where: short stacking energy: -51.110 Base-Backbone interact. energy: 2.022 local terms energy: -87.597950 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -9.811 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: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -468.498292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.498292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.498292 (E_RNA) where: Base-Base interactions energy: -313.403 where: short stacking energy: -146.351 Base-Backbone interact. energy: -0.098 local terms energy: -154.998044 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -44.659 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: 18 Temperature: 0.950000 Total energy: -459.555941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.555941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.555941 (E_RNA) where: Base-Base interactions energy: -303.465 where: short stacking energy: -134.693 Base-Backbone interact. energy: -0.734 local terms energy: -155.357136 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -41.660 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: 18 Temperature: 1.000000 Total energy: -469.128225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.128225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.128225 (E_RNA) where: Base-Base interactions energy: -309.612 where: short stacking energy: -139.410 Base-Backbone interact. energy: -0.251 local terms energy: -159.265379 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -361.483449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.483449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.483449 (E_RNA) where: Base-Base interactions energy: -229.673 where: short stacking energy: -103.660 Base-Backbone interact. energy: 0.322 local terms energy: -132.132357 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -258.207627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.207627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.207627 (E_RNA) where: Base-Base interactions energy: -150.547 where: short stacking energy: -78.069 Base-Backbone interact. energy: -2.315 local terms energy: -105.345762 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -12.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -279.745009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.745009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.745009 (E_RNA) where: Base-Base interactions energy: -164.842 where: short stacking energy: -86.735 Base-Backbone interact. energy: -1.430 local terms energy: -113.472391 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -18.611 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: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -244.040287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.040287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.040287 (E_RNA) where: Base-Base interactions energy: -135.307 where: short stacking energy: -84.206 Base-Backbone interact. energy: -1.911 local terms energy: -106.822166 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -15.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -150.326022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.326022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.326022 (E_RNA) where: Base-Base interactions energy: -63.068 where: short stacking energy: -57.977 Base-Backbone interact. energy: 1.711 local terms energy: -88.968792 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -3.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -144.841041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.841041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.841041 (E_RNA) where: Base-Base interactions energy: -56.227 where: short stacking energy: -43.308 Base-Backbone interact. energy: -0.391 local terms energy: -88.222432 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -6.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -140.146505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.146505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.146505 (E_RNA) where: Base-Base interactions energy: -66.000 where: short stacking energy: -45.132 Base-Backbone interact. energy: 0.417 local terms energy: -74.563418 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: 0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -478.029844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.029844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.029844 (E_RNA) where: Base-Base interactions energy: -325.407 where: short stacking energy: -147.267 Base-Backbone interact. energy: -0.092 local terms energy: -152.531095 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -21.845 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: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -483.996928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.996928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.996928 (E_RNA) where: Base-Base interactions energy: -319.022 where: short stacking energy: -153.900 Base-Backbone interact. energy: -0.162 local terms energy: -164.812438 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -22.881 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: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -445.347727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.347727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.347727 (E_RNA) where: Base-Base interactions energy: -296.680 where: short stacking energy: -133.084 Base-Backbone interact. energy: -0.051 local terms energy: -148.615815 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -383.815146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.815146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.815146 (E_RNA) where: Base-Base interactions energy: -243.711 where: short stacking energy: -108.418 Base-Backbone interact. energy: -0.186 local terms energy: -139.918640 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -32.267 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: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -278.563701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.563701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.563701 (E_RNA) where: Base-Base interactions energy: -161.631 where: short stacking energy: -95.836 Base-Backbone interact. energy: 0.176 local terms energy: -117.108856 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -298.187632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.187632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.187632 (E_RNA) where: Base-Base interactions energy: -185.399 where: short stacking energy: -87.195 Base-Backbone interact. energy: 1.821 local terms energy: -114.608885 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -18.816 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: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -284.099706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.099706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.099706 (E_RNA) where: Base-Base interactions energy: -176.536 where: short stacking energy: -78.385 Base-Backbone interact. energy: -0.515 local terms energy: -107.048290 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -18.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -159.035672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.035672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.035672 (E_RNA) where: Base-Base interactions energy: -57.610 where: short stacking energy: -47.851 Base-Backbone interact. energy: -0.825 local terms energy: -100.600790 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: 2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -171.954495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.954495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.954495 (E_RNA) where: Base-Base interactions energy: -84.184 where: short stacking energy: -64.506 Base-Backbone interact. energy: -0.483 local terms energy: -87.286999 where: bonds (distance) C4'-P energy: -11.699 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -12.321 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: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -124.988225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.988225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.988225 (E_RNA) where: Base-Base interactions energy: -50.226 where: short stacking energy: -42.761 Base-Backbone interact. energy: 0.153 local terms energy: -74.915777 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -3.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -468.856422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.856422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.856422 (E_RNA) where: Base-Base interactions energy: -315.601 where: short stacking energy: -141.902 Base-Backbone interact. energy: -0.001 local terms energy: -153.254193 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -46.287 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: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -477.039972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.039972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.039972 (E_RNA) where: Base-Base interactions energy: -322.833 where: short stacking energy: -152.025 Base-Backbone interact. energy: -0.337 local terms energy: -153.870241 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -47.058 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: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -462.647749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.647749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.647749 (E_RNA) where: Base-Base interactions energy: -311.507 where: short stacking energy: -144.863 Base-Backbone interact. energy: -0.026 local terms energy: -151.115177 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -383.890247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.890247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.890247 (E_RNA) where: Base-Base interactions energy: -261.014 where: short stacking energy: -121.180 Base-Backbone interact. energy: -0.255 local terms energy: -122.621027 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -32.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -301.103583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.103583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.103583 (E_RNA) where: Base-Base interactions energy: -188.932 where: short stacking energy: -94.333 Base-Backbone interact. energy: 0.146 local terms energy: -112.317496 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -17.524 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: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -245.922223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.922223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.922223 (E_RNA) where: Base-Base interactions energy: -131.555 where: short stacking energy: -86.002 Base-Backbone interact. energy: -0.303 local terms energy: -114.064487 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -316.484229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.484229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.484229 (E_RNA) where: Base-Base interactions energy: -189.666 where: short stacking energy: -93.946 Base-Backbone interact. energy: 1.099 local terms energy: -127.917341 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -149.913785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.913785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.913785 (E_RNA) where: Base-Base interactions energy: -52.923 where: short stacking energy: -47.669 Base-Backbone interact. energy: 0.658 local terms energy: -97.648332 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -4.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -136.651828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.651828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.651828 (E_RNA) where: Base-Base interactions energy: -58.845 where: short stacking energy: -57.216 Base-Backbone interact. energy: -0.471 local terms energy: -77.335952 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -5.706 tors. eta vs tors. theta energy: -6.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -133.539932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.539932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.539932 (E_RNA) where: Base-Base interactions energy: -48.649 where: short stacking energy: -44.103 Base-Backbone interact. energy: 0.395 local terms energy: -85.286377 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -1.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -466.901534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.901534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.901534 (E_RNA) where: Base-Base interactions energy: -318.295 where: short stacking energy: -151.057 Base-Backbone interact. energy: -0.001 local terms energy: -148.605065 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -19.340 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: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -468.437883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.437883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.437883 (E_RNA) where: Base-Base interactions energy: -306.653 where: short stacking energy: -141.106 Base-Backbone interact. energy: -0.503 local terms energy: -161.282059 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -45.122 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: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -461.293318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.293318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.293318 (E_RNA) where: Base-Base interactions energy: -305.987 where: short stacking energy: -147.911 Base-Backbone interact. energy: -0.056 local terms energy: -155.250985 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -410.217842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.217842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.217842 (E_RNA) where: Base-Base interactions energy: -266.674 where: short stacking energy: -128.751 Base-Backbone interact. energy: -0.006 local terms energy: -143.537296 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -19.678 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: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -333.308694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.308694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.308694 (E_RNA) where: Base-Base interactions energy: -216.619 where: short stacking energy: -96.908 Base-Backbone interact. energy: -0.525 local terms energy: -116.164493 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -22.361 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: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -317.981644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.981644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.981644 (E_RNA) where: Base-Base interactions energy: -195.343 where: short stacking energy: -89.251 Base-Backbone interact. energy: -0.890 local terms energy: -121.748685 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -15.796 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: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -224.215735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.215735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.215735 (E_RNA) where: Base-Base interactions energy: -120.401 where: short stacking energy: -56.198 Base-Backbone interact. energy: 1.194 local terms energy: -105.008472 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -5.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -154.554769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.554769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.554769 (E_RNA) where: Base-Base interactions energy: -60.643 where: short stacking energy: -49.537 Base-Backbone interact. energy: -0.149 local terms energy: -93.762639 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -5.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -157.001284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.001284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.001284 (E_RNA) where: Base-Base interactions energy: -61.337 where: short stacking energy: -57.952 Base-Backbone interact. energy: -0.489 local terms energy: -95.175378 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -4.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -149.254142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.254142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.254142 (E_RNA) where: Base-Base interactions energy: -69.593 where: short stacking energy: -58.508 Base-Backbone interact. energy: -0.243 local terms energy: -79.419013 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -4.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -477.089619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.089619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.089619 (E_RNA) where: Base-Base interactions energy: -315.681 where: short stacking energy: -150.190 Base-Backbone interact. energy: 1.107 local terms energy: -162.515676 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -461.990104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.990104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.990104 (E_RNA) where: Base-Base interactions energy: -313.622 where: short stacking energy: -142.194 Base-Backbone interact. energy: -0.016 local terms energy: -148.352752 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -20.623 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: 22 Temperature: 1.000000 Total energy: -475.699934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.699934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.699934 (E_RNA) where: Base-Base interactions energy: -321.681 where: short stacking energy: -151.742 Base-Backbone interact. energy: -1.174 local terms energy: -152.844759 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -45.673 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: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -374.319681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.319681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.319681 (E_RNA) where: Base-Base interactions energy: -228.059 where: short stacking energy: -119.019 Base-Backbone interact. energy: -0.899 local terms energy: -145.362237 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -32.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -280.063753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.063753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.063753 (E_RNA) where: Base-Base interactions energy: -164.294 where: short stacking energy: -90.590 Base-Backbone interact. energy: 0.205 local terms energy: -115.974600 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -19.146 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: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -231.003885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.003885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.003885 (E_RNA) where: Base-Base interactions energy: -135.204 where: short stacking energy: -82.653 Base-Backbone interact. energy: 0.446 local terms energy: -96.245989 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -14.535 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: 22 Temperature: 1.200000 Total energy: -249.178030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.178030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.178030 (E_RNA) where: Base-Base interactions energy: -133.629 where: short stacking energy: -71.201 Base-Backbone interact. energy: -1.583 local terms energy: -113.965480 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -16.519 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: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -154.569883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.569883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.569883 (E_RNA) where: Base-Base interactions energy: -49.568 where: short stacking energy: -49.568 Base-Backbone interact. energy: -0.060 local terms energy: -104.942007 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -12.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -135.769310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.769310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.769310 (E_RNA) where: Base-Base interactions energy: -46.277 where: short stacking energy: -42.844 Base-Backbone interact. energy: -0.535 local terms energy: -88.956874 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: 2.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -129.348639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.348639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.348639 (E_RNA) where: Base-Base interactions energy: -41.907 where: short stacking energy: -32.189 Base-Backbone interact. energy: -0.289 local terms energy: -87.153002 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -0.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -499.383869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.383869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.383869 (E_RNA) where: Base-Base interactions energy: -337.237 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.018 local terms energy: -162.129305 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -463.070887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.070887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.070887 (E_RNA) where: Base-Base interactions energy: -304.103 where: short stacking energy: -139.616 Base-Backbone interact. energy: -0.054 local terms energy: -158.914138 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -451.312598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.312598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.312598 (E_RNA) where: Base-Base interactions energy: -305.910 where: short stacking energy: -134.380 Base-Backbone interact. energy: -0.585 local terms energy: -144.817189 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -405.554519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.554519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.554519 (E_RNA) where: Base-Base interactions energy: -262.712 where: short stacking energy: -124.114 Base-Backbone interact. energy: -0.331 local terms energy: -142.511447 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -268.075472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.075472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.075472 (E_RNA) where: Base-Base interactions energy: -158.410 where: short stacking energy: -86.108 Base-Backbone interact. energy: 0.794 local terms energy: -110.459685 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -251.219311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.219311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.219311 (E_RNA) where: Base-Base interactions energy: -145.525 where: short stacking energy: -71.669 Base-Backbone interact. energy: 0.285 local terms energy: -105.978848 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -9.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -157.973384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.973384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.973384 (E_RNA) where: Base-Base interactions energy: -69.238 where: short stacking energy: -57.182 Base-Backbone interact. energy: -0.275 local terms energy: -88.460711 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -5.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -156.211112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.211112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.211112 (E_RNA) where: Base-Base interactions energy: -60.772 where: short stacking energy: -41.145 Base-Backbone interact. energy: -1.071 local terms energy: -94.368006 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -1.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -150.061084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.061084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.061084 (E_RNA) where: Base-Base interactions energy: -62.668 where: short stacking energy: -43.640 Base-Backbone interact. energy: 0.041 local terms energy: -87.434421 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -129.906655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.906655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.906655 (E_RNA) where: Base-Base interactions energy: -48.979 where: short stacking energy: -45.570 Base-Backbone interact. energy: -0.173 local terms energy: -80.753900 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: 2.540 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: 24 Temperature: 0.900000 Total energy: -488.386795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.386795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.386795 (E_RNA) where: Base-Base interactions energy: -325.581 where: short stacking energy: -148.794 Base-Backbone interact. energy: -0.885 local terms energy: -161.920766 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -46.129 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -471.859069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.859069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.859069 (E_RNA) where: Base-Base interactions energy: -313.042 where: short stacking energy: -144.584 Base-Backbone interact. energy: -0.024 local terms energy: -158.792775 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -45.787 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: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -446.437324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.437324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.437324 (E_RNA) where: Base-Base interactions energy: -298.208 where: short stacking energy: -132.561 Base-Backbone interact. energy: -0.375 local terms energy: -147.854766 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -22.765 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: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -389.068458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.068458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.068458 (E_RNA) where: Base-Base interactions energy: -260.931 where: short stacking energy: -113.634 Base-Backbone interact. energy: -0.399 local terms energy: -127.738924 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -273.008023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.008023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.008023 (E_RNA) where: Base-Base interactions energy: -162.695 where: short stacking energy: -94.170 Base-Backbone interact. energy: 0.032 local terms energy: -110.344065 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -271.675220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.675220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.675220 (E_RNA) where: Base-Base interactions energy: -167.758 where: short stacking energy: -79.786 Base-Backbone interact. energy: -0.318 local terms energy: -103.598560 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -15.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -164.386665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.386665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.386665 (E_RNA) where: Base-Base interactions energy: -68.381 where: short stacking energy: -53.547 Base-Backbone interact. energy: 0.238 local terms energy: -96.243458 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -7.915 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: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -165.852552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.852552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.852552 (E_RNA) where: Base-Base interactions energy: -81.460 where: short stacking energy: -50.458 Base-Backbone interact. energy: -0.553 local terms energy: -83.839612 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: 0.349 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: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -144.042071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.042071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.042071 (E_RNA) where: Base-Base interactions energy: -49.963 where: short stacking energy: -42.115 Base-Backbone interact. energy: -0.417 local terms energy: -93.662798 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -136.266568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.266568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.266568 (E_RNA) where: Base-Base interactions energy: -51.639 where: short stacking energy: -50.277 Base-Backbone interact. energy: -0.487 local terms energy: -84.140537 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -0.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -488.087202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.087202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.087202 (E_RNA) where: Base-Base interactions energy: -324.514 where: short stacking energy: -149.994 Base-Backbone interact. energy: -0.010 local terms energy: -163.563804 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -48.103 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: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -465.936051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.936051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.936051 (E_RNA) where: Base-Base interactions energy: -311.965 where: short stacking energy: -147.368 Base-Backbone interact. energy: -0.165 local terms energy: -153.805562 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -20.965 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: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -453.893416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.893416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.893416 (E_RNA) where: Base-Base interactions energy: -305.219 where: short stacking energy: -134.779 Base-Backbone interact. energy: -0.518 local terms energy: -148.156392 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -17.244 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: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -417.177309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.177309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.177309 (E_RNA) where: Base-Base interactions energy: -277.349 where: short stacking energy: -130.761 Base-Backbone interact. energy: -0.236 local terms energy: -139.591641 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -288.259691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.259691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.259691 (E_RNA) where: Base-Base interactions energy: -181.874 where: short stacking energy: -88.777 Base-Backbone interact. energy: 0.577 local terms energy: -106.963212 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -13.836 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: 25 Temperature: 1.150000 Total energy: -245.672548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.672548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.672548 (E_RNA) where: Base-Base interactions energy: -138.754 where: short stacking energy: -68.168 Base-Backbone interact. energy: 0.561 local terms energy: -107.479312 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -6.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -153.436257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.436257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.436257 (E_RNA) where: Base-Base interactions energy: -59.090 where: short stacking energy: -47.758 Base-Backbone interact. energy: -0.277 local terms energy: -94.068926 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -6.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -149.446033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.446033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.446033 (E_RNA) where: Base-Base interactions energy: -60.767 where: short stacking energy: -44.176 Base-Backbone interact. energy: -0.360 local terms energy: -88.318401 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -5.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -138.126855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.126855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.126855 (E_RNA) where: Base-Base interactions energy: -36.485 where: short stacking energy: -18.248 Base-Backbone interact. energy: -0.119 local terms energy: -101.523286 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: 6.725 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: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -142.640048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.640048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.640048 (E_RNA) where: Base-Base interactions energy: -60.966 where: short stacking energy: -46.469 Base-Backbone interact. energy: -0.137 local terms energy: -81.536707 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -1.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -482.695212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.695212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.695212 (E_RNA) where: Base-Base interactions energy: -323.781 where: short stacking energy: -145.391 Base-Backbone interact. energy: -0.067 local terms energy: -158.847295 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -468.078456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.078456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.078456 (E_RNA) where: Base-Base interactions energy: -308.149 where: short stacking energy: -151.464 Base-Backbone interact. energy: -0.339 local terms energy: -159.590114 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -456.235263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.235263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.235263 (E_RNA) where: Base-Base interactions energy: -306.765 where: short stacking energy: -132.216 Base-Backbone interact. energy: -0.514 local terms energy: -148.956571 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -38.049 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: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -404.911681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.911681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.911681 (E_RNA) where: Base-Base interactions energy: -261.474 where: short stacking energy: -118.772 Base-Backbone interact. energy: -0.182 local terms energy: -143.255878 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -286.360993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.360993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.360993 (E_RNA) where: Base-Base interactions energy: -163.935 where: short stacking energy: -78.508 Base-Backbone interact. energy: -0.241 local terms energy: -122.185140 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -15.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -264.141826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.141826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.141826 (E_RNA) where: Base-Base interactions energy: -157.910 where: short stacking energy: -76.907 Base-Backbone interact. energy: 0.172 local terms energy: -106.403755 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -18.903 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: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -164.576422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.576422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.576422 (E_RNA) where: Base-Base interactions energy: -69.777 where: short stacking energy: -58.176 Base-Backbone interact. energy: -0.157 local terms energy: -94.642469 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -13.987 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: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -150.199873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.199873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.199873 (E_RNA) where: Base-Base interactions energy: -54.097 where: short stacking energy: -53.530 Base-Backbone interact. energy: -0.102 local terms energy: -96.000620 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -5.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -138.646365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.646365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.646365 (E_RNA) where: Base-Base interactions energy: -46.831 where: short stacking energy: -35.706 Base-Backbone interact. energy: 0.114 local terms energy: -91.929236 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -6.557 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: 26 Temperature: 1.350000 Total energy: -134.056880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.056880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.056880 (E_RNA) where: Base-Base interactions energy: -52.986 where: short stacking energy: -52.918 Base-Backbone interact. energy: 0.149 local terms energy: -81.220291 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: 0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -477.889338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.889338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.889338 (E_RNA) where: Base-Base interactions energy: -318.743 where: short stacking energy: -153.659 Base-Backbone interact. energy: -0.026 local terms energy: -159.119863 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -45.870 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: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -462.820093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.820093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.820093 (E_RNA) where: Base-Base interactions energy: -320.218 where: short stacking energy: -144.947 Base-Backbone interact. energy: -0.002 local terms energy: -142.600566 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -446.670463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.670463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.670463 (E_RNA) where: Base-Base interactions energy: -305.835 where: short stacking energy: -139.575 Base-Backbone interact. energy: 0.386 local terms energy: -141.221239 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -420.764437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.764437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.764437 (E_RNA) where: Base-Base interactions energy: -288.629 where: short stacking energy: -132.034 Base-Backbone interact. energy: -0.108 local terms energy: -132.027035 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -301.755070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.755070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.755070 (E_RNA) where: Base-Base interactions energy: -186.599 where: short stacking energy: -80.339 Base-Backbone interact. energy: -0.498 local terms energy: -114.658689 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -282.310207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.310207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.310207 (E_RNA) where: Base-Base interactions energy: -173.166 where: short stacking energy: -76.923 Base-Backbone interact. energy: -0.970 local terms energy: -108.174604 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -13.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -173.783097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.783097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.783097 (E_RNA) where: Base-Base interactions energy: -76.320 where: short stacking energy: -61.456 Base-Backbone interact. energy: -0.419 local terms energy: -97.045074 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -11.596 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: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -153.006461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.006461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.006461 (E_RNA) where: Base-Base interactions energy: -71.718 where: short stacking energy: -63.694 Base-Backbone interact. energy: 0.436 local terms energy: -81.723892 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -5.075 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: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -150.238140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.238140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.238140 (E_RNA) where: Base-Base interactions energy: -75.265 where: short stacking energy: -48.905 Base-Backbone interact. energy: -0.538 local terms energy: -74.435391 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -2.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -130.578646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.578646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.578646 (E_RNA) where: Base-Base interactions energy: -46.191 where: short stacking energy: -32.921 Base-Backbone interact. energy: -0.521 local terms energy: -83.866768 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -4.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -479.418127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.418127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.418127 (E_RNA) where: Base-Base interactions energy: -336.823 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.216 local terms energy: -142.379538 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -460.849954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.849954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.849954 (E_RNA) where: Base-Base interactions energy: -314.202 where: short stacking energy: -147.435 Base-Backbone interact. energy: -0.013 local terms energy: -146.634987 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -47.376 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: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -449.208323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.208323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.208323 (E_RNA) where: Base-Base interactions energy: -301.279 where: short stacking energy: -136.377 Base-Backbone interact. energy: 0.566 local terms energy: -148.495297 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -444.403691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.403691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.403691 (E_RNA) where: Base-Base interactions energy: -297.021 where: short stacking energy: -128.478 Base-Backbone interact. energy: -1.404 local terms energy: -145.978262 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -248.579747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.579747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.579747 (E_RNA) where: Base-Base interactions energy: -137.320 where: short stacking energy: -81.168 Base-Backbone interact. energy: -0.156 local terms energy: -111.104402 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -17.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -271.526626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.526626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.526626 (E_RNA) where: Base-Base interactions energy: -162.854 where: short stacking energy: -69.098 Base-Backbone interact. energy: -0.465 local terms energy: -108.207677 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -12.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -167.302817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.302817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.302817 (E_RNA) where: Base-Base interactions energy: -59.391 where: short stacking energy: -53.647 Base-Backbone interact. energy: -0.378 local terms energy: -107.533309 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -4.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -170.155629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.155629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.155629 (E_RNA) where: Base-Base interactions energy: -83.635 where: short stacking energy: -52.130 Base-Backbone interact. energy: -1.431 local terms energy: -85.089920 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -0.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -143.986005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.986005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.986005 (E_RNA) where: Base-Base interactions energy: -46.328 where: short stacking energy: -44.050 Base-Backbone interact. energy: -0.650 local terms energy: -97.008498 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -8.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -163.703893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.703893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.703893 (E_RNA) where: Base-Base interactions energy: -85.103 where: short stacking energy: -36.298 Base-Backbone interact. energy: -0.766 local terms energy: -77.834679 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -478.890428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.890428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.890428 (E_RNA) where: Base-Base interactions energy: -317.893 where: short stacking energy: -148.740 Base-Backbone interact. energy: -0.018 local terms energy: -160.979922 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -449.206970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.206970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.206970 (E_RNA) where: Base-Base interactions energy: -309.626 where: short stacking energy: -132.943 Base-Backbone interact. energy: -0.251 local terms energy: -139.330806 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -456.308720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.308720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.308720 (E_RNA) where: Base-Base interactions energy: -302.277 where: short stacking energy: -139.643 Base-Backbone interact. energy: -0.223 local terms energy: -153.808162 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -419.304467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.304467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.304467 (E_RNA) where: Base-Base interactions energy: -276.980 where: short stacking energy: -127.844 Base-Backbone interact. energy: -0.397 local terms energy: -141.927131 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -250.829673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.829673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.829673 (E_RNA) where: Base-Base interactions energy: -131.231 where: short stacking energy: -71.159 Base-Backbone interact. energy: -0.158 local terms energy: -119.440223 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -13.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -298.417919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.417919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.417919 (E_RNA) where: Base-Base interactions energy: -177.601 where: short stacking energy: -89.040 Base-Backbone interact. energy: -0.141 local terms energy: -120.675997 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -20.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -178.792602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.792602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.792602 (E_RNA) where: Base-Base interactions energy: -78.911 where: short stacking energy: -73.425 Base-Backbone interact. energy: -0.324 local terms energy: -99.557479 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -8.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -150.456961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.456961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.456961 (E_RNA) where: Base-Base interactions energy: -53.727 where: short stacking energy: -50.640 Base-Backbone interact. energy: -0.331 local terms energy: -96.398990 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -5.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -147.421146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.421146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.421146 (E_RNA) where: Base-Base interactions energy: -68.710 where: short stacking energy: -42.600 Base-Backbone interact. energy: -0.363 local terms energy: -78.348526 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -17.106 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: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -188.340412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.340412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.340412 (E_RNA) where: Base-Base interactions energy: -120.874 where: short stacking energy: -42.640 Base-Backbone interact. energy: -0.423 local terms energy: -67.042690 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: 2.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -473.590936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.590936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.590936 (E_RNA) where: Base-Base interactions energy: -317.723 where: short stacking energy: -147.741 Base-Backbone interact. energy: -0.002 local terms energy: -155.865994 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -472.306328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.306328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.306328 (E_RNA) where: Base-Base interactions energy: -317.347 where: short stacking energy: -152.873 Base-Backbone interact. energy: -1.806 local terms energy: -153.153292 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -24.895 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: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -452.842933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.842933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.842933 (E_RNA) where: Base-Base interactions energy: -308.742 where: short stacking energy: -139.987 Base-Backbone interact. energy: -0.048 local terms energy: -144.053110 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -416.190924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.190924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.190924 (E_RNA) where: Base-Base interactions energy: -280.662 where: short stacking energy: -120.178 Base-Backbone interact. energy: 1.198 local terms energy: -136.727049 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -310.966457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.966457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.966457 (E_RNA) where: Base-Base interactions energy: -196.350 where: short stacking energy: -73.888 Base-Backbone interact. energy: -0.097 local terms energy: -114.519074 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -14.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -255.749267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.749267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.749267 (E_RNA) where: Base-Base interactions energy: -151.900 where: short stacking energy: -71.491 Base-Backbone interact. energy: 0.221 local terms energy: -104.070769 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -12.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -164.787977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.787977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.787977 (E_RNA) where: Base-Base interactions energy: -64.355 where: short stacking energy: -53.018 Base-Backbone interact. energy: -0.400 local terms energy: -100.033586 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -7.457 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: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -142.087933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.087933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.087933 (E_RNA) where: Base-Base interactions energy: -65.199 where: short stacking energy: -62.407 Base-Backbone interact. energy: 0.446 local terms energy: -77.334918 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -2.483 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: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -172.178254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.178254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.178254 (E_RNA) where: Base-Base interactions energy: -84.831 where: short stacking energy: -55.967 Base-Backbone interact. energy: -0.753 local terms energy: -86.594719 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -10.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -124.659335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.659335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.659335 (E_RNA) where: Base-Base interactions energy: -41.837 where: short stacking energy: -38.862 Base-Backbone interact. energy: 0.568 local terms energy: -83.390470 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -472.403651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.403651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.403651 (E_RNA) where: Base-Base interactions energy: -306.598 where: short stacking energy: -151.347 Base-Backbone interact. energy: -0.043 local terms energy: -165.762773 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -48.232 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: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -468.618664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.618664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.618664 (E_RNA) where: Base-Base interactions energy: -318.119 where: short stacking energy: -154.909 Base-Backbone interact. energy: -0.100 local terms energy: -150.400037 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -48.972 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: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -454.695552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.695552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.695552 (E_RNA) where: Base-Base interactions energy: -304.629 where: short stacking energy: -140.891 Base-Backbone interact. energy: -0.182 local terms energy: -149.884628 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -418.272842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.272842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.272842 (E_RNA) where: Base-Base interactions energy: -282.728 where: short stacking energy: -122.044 Base-Backbone interact. energy: -0.395 local terms energy: -135.149568 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -37.611 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: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -337.023967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.023967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.023967 (E_RNA) where: Base-Base interactions energy: -227.356 where: short stacking energy: -96.756 Base-Backbone interact. energy: -0.945 local terms energy: -108.723330 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -21.749 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: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -275.974813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.974813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.974813 (E_RNA) where: Base-Base interactions energy: -155.097 where: short stacking energy: -83.921 Base-Backbone interact. energy: 1.117 local terms energy: -121.995532 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -19.066 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: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -208.332611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.332611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.332611 (E_RNA) where: Base-Base interactions energy: -113.304 where: short stacking energy: -70.736 Base-Backbone interact. energy: 0.264 local terms energy: -95.292442 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -9.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -192.328526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.328526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.328526 (E_RNA) where: Base-Base interactions energy: -103.334 where: short stacking energy: -51.674 Base-Backbone interact. energy: -0.308 local terms energy: -88.686269 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -4.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -127.642797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.642797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.642797 (E_RNA) where: Base-Base interactions energy: -47.047 where: short stacking energy: -47.138 Base-Backbone interact. energy: -0.537 local terms energy: -80.059230 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -11.949 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: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -139.652203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.652203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.652203 (E_RNA) where: Base-Base interactions energy: -63.236 where: short stacking energy: -36.218 Base-Backbone interact. energy: -0.328 local terms energy: -76.088398 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: 5.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -482.682976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.682976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.682976 (E_RNA) where: Base-Base interactions energy: -322.251 where: short stacking energy: -155.036 Base-Backbone interact. energy: -1.431 local terms energy: -159.000179 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -462.993297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.993297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.993297 (E_RNA) where: Base-Base interactions energy: -295.653 where: short stacking energy: -144.302 Base-Backbone interact. energy: -0.060 local terms energy: -167.279894 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -44.298 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: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -449.582221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.582221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.582221 (E_RNA) where: Base-Base interactions energy: -305.237 where: short stacking energy: -139.591 Base-Backbone interact. energy: -0.119 local terms energy: -144.226153 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -404.958534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.958534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.958534 (E_RNA) where: Base-Base interactions energy: -275.779 where: short stacking energy: -122.429 Base-Backbone interact. energy: -0.369 local terms energy: -128.810400 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -368.081711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.081711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.081711 (E_RNA) where: Base-Base interactions energy: -245.112 where: short stacking energy: -100.473 Base-Backbone interact. energy: -0.262 local terms energy: -122.707993 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -22.128 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: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -308.860462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.860462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.860462 (E_RNA) where: Base-Base interactions energy: -189.782 where: short stacking energy: -75.860 Base-Backbone interact. energy: 0.060 local terms energy: -119.138498 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -18.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -244.069667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.069667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.069667 (E_RNA) where: Base-Base interactions energy: -162.467 where: short stacking energy: -70.386 Base-Backbone interact. energy: 3.014 local terms energy: -84.616536 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -5.444 tors. eta vs tors. theta energy: -8.298 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: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -235.730791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.730791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.730791 (E_RNA) where: Base-Base interactions energy: -130.956 where: short stacking energy: -67.031 Base-Backbone interact. energy: 2.618 local terms energy: -107.392903 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -16.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -166.824360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.824360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.824360 (E_RNA) where: Base-Base interactions energy: -62.963 where: short stacking energy: -62.963 Base-Backbone interact. energy: -0.301 local terms energy: -103.560247 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -9.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -145.293973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.293973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.293973 (E_RNA) where: Base-Base interactions energy: -50.890 where: short stacking energy: -39.571 Base-Backbone interact. energy: 0.987 local terms energy: -95.391375 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -5.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -479.316889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.316889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.316889 (E_RNA) where: Base-Base interactions energy: -324.774 where: short stacking energy: -151.949 Base-Backbone interact. energy: -0.110 local terms energy: -154.433297 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -47.603 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: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -463.124029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.124029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.124029 (E_RNA) where: Base-Base interactions energy: -313.073 where: short stacking energy: -138.413 Base-Backbone interact. energy: -0.399 local terms energy: -149.652645 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -20.725 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: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -456.938420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.938420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.938420 (E_RNA) where: Base-Base interactions energy: -313.547 where: short stacking energy: -146.906 Base-Backbone interact. energy: 0.426 local terms energy: -143.818154 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -19.927 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: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -425.158424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.158424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.158424 (E_RNA) where: Base-Base interactions energy: -277.689 where: short stacking energy: -134.463 Base-Backbone interact. energy: -0.446 local terms energy: -147.023861 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -393.678828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.678828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.678828 (E_RNA) where: Base-Base interactions energy: -269.002 where: short stacking energy: -97.408 Base-Backbone interact. energy: -0.220 local terms energy: -124.457646 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -27.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -309.985156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.985156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.985156 (E_RNA) where: Base-Base interactions energy: -192.303 where: short stacking energy: -89.305 Base-Backbone interact. energy: -0.430 local terms energy: -117.251921 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -27.882 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: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -269.285097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.285097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.285097 (E_RNA) where: Base-Base interactions energy: -168.540 where: short stacking energy: -79.077 Base-Backbone interact. energy: -0.233 local terms energy: -100.511578 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -17.016 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: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -228.627857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.627857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.627857 (E_RNA) where: Base-Base interactions energy: -114.198 where: short stacking energy: -58.721 Base-Backbone interact. energy: -0.339 local terms energy: -114.090109 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -13.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -138.004344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.004344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.004344 (E_RNA) where: Base-Base interactions energy: -50.106 where: short stacking energy: -39.793 Base-Backbone interact. energy: -0.430 local terms energy: -87.468335 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -3.408 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: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -126.531895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.531895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.531895 (E_RNA) where: Base-Base interactions energy: -45.889 where: short stacking energy: -40.634 Base-Backbone interact. energy: 0.075 local terms energy: -80.717134 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -9.793 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: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -478.381591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.381591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.381591 (E_RNA) where: Base-Base interactions energy: -329.903 where: short stacking energy: -155.087 Base-Backbone interact. energy: -0.042 local terms energy: -148.436204 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -472.809734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.809734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.809734 (E_RNA) where: Base-Base interactions energy: -322.122 where: short stacking energy: -144.620 Base-Backbone interact. energy: -0.600 local terms energy: -150.088353 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -457.046246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.046246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.046246 (E_RNA) where: Base-Base interactions energy: -312.365 where: short stacking energy: -137.469 Base-Backbone interact. energy: 0.068 local terms energy: -144.749021 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -36.319 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: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -414.059017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.059017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.059017 (E_RNA) where: Base-Base interactions energy: -279.516 where: short stacking energy: -140.732 Base-Backbone interact. energy: 1.022 local terms energy: -135.564073 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -394.932422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.932422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.932422 (E_RNA) where: Base-Base interactions energy: -274.221 where: short stacking energy: -106.847 Base-Backbone interact. energy: -0.932 local terms energy: -119.779588 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -26.564 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: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -350.554370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.554370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.554370 (E_RNA) where: Base-Base interactions energy: -229.043 where: short stacking energy: -112.872 Base-Backbone interact. energy: -0.282 local terms energy: -121.229252 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -259.985513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.985513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.985513 (E_RNA) where: Base-Base interactions energy: -155.241 where: short stacking energy: -78.030 Base-Backbone interact. energy: 0.746 local terms energy: -105.490252 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -9.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -219.572528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.572528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.572528 (E_RNA) where: Base-Base interactions energy: -118.039 where: short stacking energy: -72.440 Base-Backbone interact. energy: -0.443 local terms energy: -101.090847 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -13.819 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: 34 Temperature: 1.300000 Total energy: -154.482374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.482374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.482374 (E_RNA) where: Base-Base interactions energy: -67.742 where: short stacking energy: -38.624 Base-Backbone interact. energy: -0.166 local terms energy: -86.574329 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -123.935364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.935364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.935364 (E_RNA) where: Base-Base interactions energy: -44.469 where: short stacking energy: -34.973 Base-Backbone interact. energy: -0.479 local terms energy: -78.987556 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: 6.308 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: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -480.707433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.707433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.707433 (E_RNA) where: Base-Base interactions energy: -321.348 where: short stacking energy: -151.987 Base-Backbone interact. energy: -0.830 local terms energy: -158.529433 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -469.169358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.169358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.169358 (E_RNA) where: Base-Base interactions energy: -319.754 where: short stacking energy: -137.938 Base-Backbone interact. energy: -0.001 local terms energy: -149.413833 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -466.630296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.630296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.630296 (E_RNA) where: Base-Base interactions energy: -330.629 where: short stacking energy: -150.950 Base-Backbone interact. energy: -0.071 local terms energy: -135.929514 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -407.207206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.207206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.207206 (E_RNA) where: Base-Base interactions energy: -272.933 where: short stacking energy: -118.049 Base-Backbone interact. energy: -0.689 local terms energy: -133.585904 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -32.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -404.582996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.582996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.582996 (E_RNA) where: Base-Base interactions energy: -254.218 where: short stacking energy: -116.651 Base-Backbone interact. energy: -0.670 local terms energy: -149.694850 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -327.939058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.939058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.939058 (E_RNA) where: Base-Base interactions energy: -204.324 where: short stacking energy: -89.532 Base-Backbone interact. energy: -1.191 local terms energy: -122.423559 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -27.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -231.926830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.926830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.926830 (E_RNA) where: Base-Base interactions energy: -122.277 where: short stacking energy: -77.867 Base-Backbone interact. energy: -0.591 local terms energy: -109.058741 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -19.344 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: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -217.212850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.212850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.212850 (E_RNA) where: Base-Base interactions energy: -121.150 where: short stacking energy: -69.199 Base-Backbone interact. energy: 0.649 local terms energy: -96.712213 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -15.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -158.050929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.050929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.050929 (E_RNA) where: Base-Base interactions energy: -69.760 where: short stacking energy: -57.959 Base-Backbone interact. energy: 0.886 local terms energy: -89.176827 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -11.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -145.260119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.260119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.260119 (E_RNA) where: Base-Base interactions energy: -53.254 where: short stacking energy: -52.039 Base-Backbone interact. energy: -1.194 local terms energy: -90.812438 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -10.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -481.008654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.008654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.008654 (E_RNA) where: Base-Base interactions energy: -324.594 where: short stacking energy: -145.286 Base-Backbone interact. energy: -0.230 local terms energy: -156.184324 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -475.239569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.239569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.239569 (E_RNA) where: Base-Base interactions energy: -318.771 where: short stacking energy: -141.413 Base-Backbone interact. energy: -0.913 local terms energy: -155.556348 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -42.237 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: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -456.949578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.949578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.949578 (E_RNA) where: Base-Base interactions energy: -308.473 where: short stacking energy: -142.715 Base-Backbone interact. energy: -0.001 local terms energy: -148.475290 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -43.782 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: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -405.748777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.748777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.748777 (E_RNA) where: Base-Base interactions energy: -276.631 where: short stacking energy: -107.757 Base-Backbone interact. energy: -0.466 local terms energy: -128.650906 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -418.526726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.526726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.526726 (E_RNA) where: Base-Base interactions energy: -278.057 where: short stacking energy: -135.242 Base-Backbone interact. energy: -0.068 local terms energy: -140.401236 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -342.521510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.521510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.521510 (E_RNA) where: Base-Base interactions energy: -217.212 where: short stacking energy: -98.273 Base-Backbone interact. energy: -0.256 local terms energy: -125.053632 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -28.104 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: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -247.092177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.092177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.092177 (E_RNA) where: Base-Base interactions energy: -135.809 where: short stacking energy: -89.572 Base-Backbone interact. energy: 0.048 local terms energy: -111.330643 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -287.880497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.880497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.880497 (E_RNA) where: Base-Base interactions energy: -176.147 where: short stacking energy: -90.354 Base-Backbone interact. energy: -0.541 local terms energy: -111.192533 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -19.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -132.491001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.491001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.491001 (E_RNA) where: Base-Base interactions energy: -42.877 where: short stacking energy: -42.657 Base-Backbone interact. energy: -0.277 local terms energy: -89.336904 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -1.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -136.234607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.234607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.234607 (E_RNA) where: Base-Base interactions energy: -48.872 where: short stacking energy: -31.619 Base-Backbone interact. energy: 1.051 local terms energy: -88.413901 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -486.283290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.283290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.283290 (E_RNA) where: Base-Base interactions energy: -328.857 where: short stacking energy: -154.083 Base-Backbone interact. energy: 0.035 local terms energy: -157.460504 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -466.044532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.044532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.044532 (E_RNA) where: Base-Base interactions energy: -303.394 where: short stacking energy: -141.181 Base-Backbone interact. energy: -0.218 local terms energy: -162.433165 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -46.637 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: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -464.509697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.509697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.509697 (E_RNA) where: Base-Base interactions energy: -317.358 where: short stacking energy: -144.527 Base-Backbone interact. energy: -0.100 local terms energy: -147.051322 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -427.008056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.008056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.008056 (E_RNA) where: Base-Base interactions energy: -290.096 where: short stacking energy: -132.221 Base-Backbone interact. energy: -0.262 local terms energy: -136.650869 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -415.009858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.009858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.009858 (E_RNA) where: Base-Base interactions energy: -279.534 where: short stacking energy: -115.560 Base-Backbone interact. energy: -0.421 local terms energy: -135.054738 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -31.157 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: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -358.283886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.283886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.283886 (E_RNA) where: Base-Base interactions energy: -231.669 where: short stacking energy: -103.739 Base-Backbone interact. energy: 0.261 local terms energy: -126.876162 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -26.779 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: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -250.272086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.272086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.272086 (E_RNA) where: Base-Base interactions energy: -148.235 where: short stacking energy: -79.269 Base-Backbone interact. energy: -0.483 local terms energy: -101.553913 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -10.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -229.860813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.860813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.860813 (E_RNA) where: Base-Base interactions energy: -132.088 where: short stacking energy: -73.112 Base-Backbone interact. energy: -1.098 local terms energy: -96.674280 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -14.483 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: 37 Temperature: 1.300000 Total energy: -154.271122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.271122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.271122 (E_RNA) where: Base-Base interactions energy: -63.361 where: short stacking energy: -52.983 Base-Backbone interact. energy: -0.414 local terms energy: -90.496606 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -0.997 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: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -140.824002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.824002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.824002 (E_RNA) where: Base-Base interactions energy: -70.713 where: short stacking energy: -41.666 Base-Backbone interact. energy: -0.013 local terms energy: -70.098364 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -4.399 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: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -482.303933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.303933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.303933 (E_RNA) where: Base-Base interactions energy: -321.930 where: short stacking energy: -152.720 Base-Backbone interact. energy: -0.108 local terms energy: -160.266242 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -484.095138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.095138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.095138 (E_RNA) where: Base-Base interactions energy: -325.246 where: short stacking energy: -150.642 Base-Backbone interact. energy: -0.110 local terms energy: -158.739273 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -461.803602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.803602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.803602 (E_RNA) where: Base-Base interactions energy: -310.874 where: short stacking energy: -142.454 Base-Backbone interact. energy: -0.004 local terms energy: -150.925676 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -40.200 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: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -423.180855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.180855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.180855 (E_RNA) where: Base-Base interactions energy: -276.760 where: short stacking energy: -134.207 Base-Backbone interact. energy: -0.176 local terms energy: -146.244936 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -45.534 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: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -401.994419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.994419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.994419 (E_RNA) where: Base-Base interactions energy: -259.676 where: short stacking energy: -117.590 Base-Backbone interact. energy: -0.424 local terms energy: -141.894221 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -353.781958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.781958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.781958 (E_RNA) where: Base-Base interactions energy: -228.015 where: short stacking energy: -104.613 Base-Backbone interact. energy: -0.245 local terms energy: -125.522547 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -26.566 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: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -236.395149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.395149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.395149 (E_RNA) where: Base-Base interactions energy: -137.986 where: short stacking energy: -81.701 Base-Backbone interact. energy: 1.035 local terms energy: -99.444569 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -13.994 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: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -209.318926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.318926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.318926 (E_RNA) where: Base-Base interactions energy: -110.450 where: short stacking energy: -60.894 Base-Backbone interact. energy: -1.620 local terms energy: -97.249443 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -6.159 tors. eta vs tors. theta energy: -12.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -158.913984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.913984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.913984 (E_RNA) where: Base-Base interactions energy: -66.096 where: short stacking energy: -53.431 Base-Backbone interact. energy: 2.109 local terms energy: -94.926425 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -4.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -139.209727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.209727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.209727 (E_RNA) where: Base-Base interactions energy: -56.914 where: short stacking energy: -50.805 Base-Backbone interact. energy: 0.315 local terms energy: -82.610722 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -4.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -480.924818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.924818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.924818 (E_RNA) where: Base-Base interactions energy: -321.534 where: short stacking energy: -152.911 Base-Backbone interact. energy: -0.016 local terms energy: -159.374917 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -478.984977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.984977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.984977 (E_RNA) where: Base-Base interactions energy: -326.393 where: short stacking energy: -148.499 Base-Backbone interact. energy: -0.711 local terms energy: -151.881070 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -449.628288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.628288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.628288 (E_RNA) where: Base-Base interactions energy: -304.254 where: short stacking energy: -138.567 Base-Backbone interact. energy: -0.336 local terms energy: -145.038471 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -409.360635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.360635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.360635 (E_RNA) where: Base-Base interactions energy: -270.404 where: short stacking energy: -114.564 Base-Backbone interact. energy: -0.173 local terms energy: -138.784341 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -32.683 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: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -413.237444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.237444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.237444 (E_RNA) where: Base-Base interactions energy: -271.016 where: short stacking energy: -121.205 Base-Backbone interact. energy: 0.420 local terms energy: -142.641544 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -20.564 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: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -356.702597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.702597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.702597 (E_RNA) where: Base-Base interactions energy: -229.985 where: short stacking energy: -104.339 Base-Backbone interact. energy: -1.664 local terms energy: -125.053458 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -243.990136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.990136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.990136 (E_RNA) where: Base-Base interactions energy: -143.570 where: short stacking energy: -68.465 Base-Backbone interact. energy: 1.525 local terms energy: -101.945905 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -6.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -158.800950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.800950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.800950 (E_RNA) where: Base-Base interactions energy: -60.868 where: short stacking energy: -44.657 Base-Backbone interact. energy: 1.821 local terms energy: -99.754031 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: 0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -146.964728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.964728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.964728 (E_RNA) where: Base-Base interactions energy: -55.805 where: short stacking energy: -51.252 Base-Backbone interact. energy: -0.306 local terms energy: -90.854247 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -7.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -135.555535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.555535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.555535 (E_RNA) where: Base-Base interactions energy: -49.075 where: short stacking energy: -49.075 Base-Backbone interact. energy: -0.413 local terms energy: -86.067145 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -10.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -479.927678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.927678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.927678 (E_RNA) where: Base-Base interactions energy: -320.885 where: short stacking energy: -151.481 Base-Backbone interact. energy: 0.952 local terms energy: -159.995293 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -25.171 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: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -463.971766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.971766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.971766 (E_RNA) where: Base-Base interactions energy: -311.299 where: short stacking energy: -142.422 Base-Backbone interact. energy: -0.619 local terms energy: -152.053302 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -45.058 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: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -426.171337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.171337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.171337 (E_RNA) where: Base-Base interactions energy: -287.761 where: short stacking energy: -128.055 Base-Backbone interact. energy: -0.023 local terms energy: -138.387176 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -447.315608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.315608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.315608 (E_RNA) where: Base-Base interactions energy: -297.465 where: short stacking energy: -133.302 Base-Backbone interact. energy: -0.194 local terms energy: -149.656761 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -21.726 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: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -421.545851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.545851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.545851 (E_RNA) where: Base-Base interactions energy: -273.203 where: short stacking energy: -122.938 Base-Backbone interact. energy: -0.332 local terms energy: -148.011144 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -356.005684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.005684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.005684 (E_RNA) where: Base-Base interactions energy: -229.578 where: short stacking energy: -115.328 Base-Backbone interact. energy: -0.006 local terms energy: -126.421401 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -28.080 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: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -281.623237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.623237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.623237 (E_RNA) where: Base-Base interactions energy: -191.595 where: short stacking energy: -81.587 Base-Backbone interact. energy: -1.040 local terms energy: -88.988060 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -7.874 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: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -183.823305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.823305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.823305 (E_RNA) where: Base-Base interactions energy: -93.541 where: short stacking energy: -49.947 Base-Backbone interact. energy: -0.563 local terms energy: -89.719424 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -4.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -129.363613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.363613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.363613 (E_RNA) where: Base-Base interactions energy: -64.977 where: short stacking energy: -49.677 Base-Backbone interact. energy: -0.493 local terms energy: -63.892962 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -6.392 tors. eta vs tors. theta energy: -2.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -113.831005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.831005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.831005 (E_RNA) where: Base-Base interactions energy: -36.553 where: short stacking energy: -19.419 Base-Backbone interact. energy: -0.160 local terms energy: -77.117904 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -20.244 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: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -471.551176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.551176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.551176 (E_RNA) where: Base-Base interactions energy: -312.003 where: short stacking energy: -146.465 Base-Backbone interact. energy: 0.396 local terms energy: -159.943715 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -480.993655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.993655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.993655 (E_RNA) where: Base-Base interactions energy: -324.757 where: short stacking energy: -155.547 Base-Backbone interact. energy: -0.003 local terms energy: -156.233145 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -17.406 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: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -418.789877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.789877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.789877 (E_RNA) where: Base-Base interactions energy: -277.662 where: short stacking energy: -111.452 Base-Backbone interact. energy: -0.144 local terms energy: -140.983599 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -440.892238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.892238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.892238 (E_RNA) where: Base-Base interactions energy: -296.478 where: short stacking energy: -130.738 Base-Backbone interact. energy: -0.250 local terms energy: -144.164352 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -41.184 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: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -428.596352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.596352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.596352 (E_RNA) where: Base-Base interactions energy: -285.828 where: short stacking energy: -137.743 Base-Backbone interact. energy: -0.369 local terms energy: -142.399654 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -343.384258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.384258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.384258 (E_RNA) where: Base-Base interactions energy: -232.287 where: short stacking energy: -104.344 Base-Backbone interact. energy: -1.394 local terms energy: -109.703624 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -279.340460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.340460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.340460 (E_RNA) where: Base-Base interactions energy: -170.032 where: short stacking energy: -81.388 Base-Backbone interact. energy: -1.683 local terms energy: -107.624962 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -17.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -172.849534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.849534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.849534 (E_RNA) where: Base-Base interactions energy: -84.347 where: short stacking energy: -49.980 Base-Backbone interact. energy: 1.393 local terms energy: -89.895978 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -142.017005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.017005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.017005 (E_RNA) where: Base-Base interactions energy: -55.505 where: short stacking energy: -51.779 Base-Backbone interact. energy: 3.241 local terms energy: -89.752827 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -7.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -150.338311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.338311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.338311 (E_RNA) where: Base-Base interactions energy: -74.400 where: short stacking energy: -47.202 Base-Backbone interact. energy: -1.235 local terms energy: -74.702955 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: 1.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -498.089098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.089098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.089098 (E_RNA) where: Base-Base interactions energy: -342.673 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.003 local terms energy: -155.412958 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -49.154 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: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -463.242479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.242479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.242479 (E_RNA) where: Base-Base interactions energy: -312.323 where: short stacking energy: -140.965 Base-Backbone interact. energy: -0.597 local terms energy: -150.322479 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -469.364577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.364577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.364577 (E_RNA) where: Base-Base interactions energy: -324.067 where: short stacking energy: -143.072 Base-Backbone interact. energy: -0.688 local terms energy: -144.609562 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -21.922 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: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -412.373010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.373010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.373010 (E_RNA) where: Base-Base interactions energy: -277.230 where: short stacking energy: -128.952 Base-Backbone interact. energy: 1.114 local terms energy: -136.257601 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -354.174291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.174291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.174291 (E_RNA) where: Base-Base interactions energy: -222.250 where: short stacking energy: -96.878 Base-Backbone interact. energy: -1.628 local terms energy: -130.295741 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -26.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -388.241793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.241793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.241793 (E_RNA) where: Base-Base interactions energy: -252.091 where: short stacking energy: -123.452 Base-Backbone interact. energy: -0.589 local terms energy: -135.561786 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -37.336 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: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -229.672547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.672547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.672547 (E_RNA) where: Base-Base interactions energy: -133.203 where: short stacking energy: -77.617 Base-Backbone interact. energy: 2.805 local terms energy: -99.274108 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -13.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -140.780111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.780111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.780111 (E_RNA) where: Base-Base interactions energy: -63.806 where: short stacking energy: -50.597 Base-Backbone interact. energy: 0.207 local terms energy: -77.180901 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -9.397 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: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -147.073366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.073366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.073366 (E_RNA) where: Base-Base interactions energy: -51.359 where: short stacking energy: -49.556 Base-Backbone interact. energy: 0.014 local terms energy: -95.728409 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -2.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -123.021903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.021903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.021903 (E_RNA) where: Base-Base interactions energy: -50.060 where: short stacking energy: -40.920 Base-Backbone interact. energy: -0.288 local terms energy: -72.673913 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -13.188 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: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -490.855178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.855178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.855178 (E_RNA) where: Base-Base interactions energy: -329.023 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.237 local terms energy: -161.595286 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -466.278724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.278724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.278724 (E_RNA) where: Base-Base interactions energy: -310.822 where: short stacking energy: -146.004 Base-Backbone interact. energy: -0.003 local terms energy: -155.453630 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -43.772 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: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -474.773344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.773344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.773344 (E_RNA) where: Base-Base interactions energy: -329.127 where: short stacking energy: -136.935 Base-Backbone interact. energy: -0.445 local terms energy: -145.201362 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -411.168810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.168810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.168810 (E_RNA) where: Base-Base interactions energy: -282.218 where: short stacking energy: -118.156 Base-Backbone interact. energy: -0.241 local terms energy: -128.709365 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -34.660 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: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -376.315887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.315887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.315887 (E_RNA) where: Base-Base interactions energy: -253.119 where: short stacking energy: -105.041 Base-Backbone interact. energy: -0.317 local terms energy: -122.879677 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -31.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -364.724119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.724119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.724119 (E_RNA) where: Base-Base interactions energy: -236.686 where: short stacking energy: -115.276 Base-Backbone interact. energy: -0.113 local terms energy: -127.924854 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -231.603432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.603432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.603432 (E_RNA) where: Base-Base interactions energy: -113.320 where: short stacking energy: -69.310 Base-Backbone interact. energy: -0.669 local terms energy: -117.614761 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -18.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -170.275591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.275591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.275591 (E_RNA) where: Base-Base interactions energy: -84.745 where: short stacking energy: -54.385 Base-Backbone interact. energy: -1.253 local terms energy: -84.277560 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -8.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -135.647597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.647597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.647597 (E_RNA) where: Base-Base interactions energy: -38.375 where: short stacking energy: -36.401 Base-Backbone interact. energy: -0.685 local terms energy: -96.587716 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: 4.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -138.454733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.454733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.454733 (E_RNA) where: Base-Base interactions energy: -56.924 where: short stacking energy: -37.033 Base-Backbone interact. energy: -0.324 local terms energy: -81.206064 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -1.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -481.202345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.202345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.202345 (E_RNA) where: Base-Base interactions energy: -318.106 where: short stacking energy: -149.712 Base-Backbone interact. energy: -0.090 local terms energy: -163.005807 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -46.184 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: 44 Temperature: 0.950000 Total energy: -466.778508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.778508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.778508 (E_RNA) where: Base-Base interactions energy: -313.633 where: short stacking energy: -142.549 Base-Backbone interact. energy: -0.038 local terms energy: -153.107761 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -19.470 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: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -462.398253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.398253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.398253 (E_RNA) where: Base-Base interactions energy: -317.554 where: short stacking energy: -131.799 Base-Backbone interact. energy: -0.338 local terms energy: -144.506608 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -20.938 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: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -417.563191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.563191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.563191 (E_RNA) where: Base-Base interactions energy: -276.944 where: short stacking energy: -117.060 Base-Backbone interact. energy: -0.702 local terms energy: -139.916975 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -39.152 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: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -352.921324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.921324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.921324 (E_RNA) where: Base-Base interactions energy: -240.476 where: short stacking energy: -109.954 Base-Backbone interact. energy: -1.551 local terms energy: -110.894255 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -374.057169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.057169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.057169 (E_RNA) where: Base-Base interactions energy: -247.691 where: short stacking energy: -114.901 Base-Backbone interact. energy: -0.136 local terms energy: -126.230236 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -36.314 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: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -256.978045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.978045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.978045 (E_RNA) where: Base-Base interactions energy: -154.877 where: short stacking energy: -76.183 Base-Backbone interact. energy: -0.343 local terms energy: -101.757637 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -14.929 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: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -147.970158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.970158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.970158 (E_RNA) where: Base-Base interactions energy: -61.106 where: short stacking energy: -43.508 Base-Backbone interact. energy: -3.232 local terms energy: -83.632632 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: 5.017 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: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -133.041402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.041402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.041402 (E_RNA) where: Base-Base interactions energy: -38.333 where: short stacking energy: -37.194 Base-Backbone interact. energy: -0.748 local terms energy: -93.960692 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -2.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -170.842849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.842849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.842849 (E_RNA) where: Base-Base interactions energy: -86.590 where: short stacking energy: -54.789 Base-Backbone interact. energy: -0.431 local terms energy: -83.821688 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -2.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -469.526879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.526879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.526879 (E_RNA) where: Base-Base interactions energy: -313.528 where: short stacking energy: -146.052 Base-Backbone interact. energy: -0.006 local terms energy: -155.993103 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -46.507 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: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -465.114481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.114481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.114481 (E_RNA) where: Base-Base interactions energy: -305.506 where: short stacking energy: -135.903 Base-Backbone interact. energy: -0.017 local terms energy: -159.591443 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -42.063 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: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -469.061200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.061200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.061200 (E_RNA) where: Base-Base interactions energy: -314.546 where: short stacking energy: -154.992 Base-Backbone interact. energy: -0.010 local terms energy: -154.505694 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -47.887 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: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -410.798497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.798497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.798497 (E_RNA) where: Base-Base interactions energy: -276.088 where: short stacking energy: -125.939 Base-Backbone interact. energy: 0.127 local terms energy: -134.837801 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -363.983073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.983073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.983073 (E_RNA) where: Base-Base interactions energy: -227.650 where: short stacking energy: -104.865 Base-Backbone interact. energy: -0.643 local terms energy: -135.690684 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -393.062493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.062493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.062493 (E_RNA) where: Base-Base interactions energy: -252.557 where: short stacking energy: -116.717 Base-Backbone interact. energy: -0.782 local terms energy: -139.722976 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -217.232774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.232774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.232774 (E_RNA) where: Base-Base interactions energy: -137.291 where: short stacking energy: -77.402 Base-Backbone interact. energy: 0.150 local terms energy: -80.091348 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -11.101 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -14.245 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: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -149.129514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.129514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.129514 (E_RNA) where: Base-Base interactions energy: -54.956 where: short stacking energy: -49.232 Base-Backbone interact. energy: 5.489 local terms energy: -99.662314 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -4.198 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: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -158.097155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.097155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.097155 (E_RNA) where: Base-Base interactions energy: -64.257 where: short stacking energy: -54.970 Base-Backbone interact. energy: -0.508 local terms energy: -93.332265 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -7.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -136.274753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.274753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.274753 (E_RNA) where: Base-Base interactions energy: -49.997 where: short stacking energy: -45.249 Base-Backbone interact. energy: 0.135 local terms energy: -86.412092 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: 1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -469.810563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.810563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.810563 (E_RNA) where: Base-Base interactions energy: -321.324 where: short stacking energy: -144.773 Base-Backbone interact. energy: -0.105 local terms energy: -148.381322 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -464.078615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.078615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.078615 (E_RNA) where: Base-Base interactions energy: -318.781 where: short stacking energy: -140.824 Base-Backbone interact. energy: -0.848 local terms energy: -144.449902 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -38.133 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: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -430.890037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.890037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.890037 (E_RNA) where: Base-Base interactions energy: -294.577 where: short stacking energy: -134.876 Base-Backbone interact. energy: -0.024 local terms energy: -136.289483 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -448.782950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.782950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.782950 (E_RNA) where: Base-Base interactions energy: -319.895 where: short stacking energy: -141.050 Base-Backbone interact. energy: -0.149 local terms energy: -128.738172 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -421.029582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.029582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.029582 (E_RNA) where: Base-Base interactions energy: -283.503 where: short stacking energy: -131.176 Base-Backbone interact. energy: -0.031 local terms energy: -137.496265 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -365.092573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.092573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.092573 (E_RNA) where: Base-Base interactions energy: -222.849 where: short stacking energy: -95.929 Base-Backbone interact. energy: -1.383 local terms energy: -140.861145 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -21.871 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: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -228.516074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.516074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.516074 (E_RNA) where: Base-Base interactions energy: -124.696 where: short stacking energy: -63.196 Base-Backbone interact. energy: 0.303 local terms energy: -104.122734 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -6.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -155.037352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.037352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.037352 (E_RNA) where: Base-Base interactions energy: -55.520 where: short stacking energy: -37.796 Base-Backbone interact. energy: -0.500 local terms energy: -99.016763 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -5.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -159.460727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.460727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.460727 (E_RNA) where: Base-Base interactions energy: -67.990 where: short stacking energy: -50.151 Base-Backbone interact. energy: 0.260 local terms energy: -91.729920 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -3.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -128.653727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.653727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.653727 (E_RNA) where: Base-Base interactions energy: -43.636 where: short stacking energy: -31.294 Base-Backbone interact. energy: -0.291 local terms energy: -84.726068 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: 6.923 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: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -473.793592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.793592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.793592 (E_RNA) where: Base-Base interactions energy: -320.288 where: short stacking energy: -146.081 Base-Backbone interact. energy: -0.497 local terms energy: -153.009473 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -478.392166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.392166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.392166 (E_RNA) where: Base-Base interactions energy: -320.501 where: short stacking energy: -147.773 Base-Backbone interact. energy: 0.004 local terms energy: -157.895241 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -46.127 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: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -440.786412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.786412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.786412 (E_RNA) where: Base-Base interactions energy: -299.306 where: short stacking energy: -135.346 Base-Backbone interact. energy: -0.127 local terms energy: -141.354118 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -39.528 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: 47 Temperature: 1.050000 Total energy: -416.857995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.857995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.857995 (E_RNA) where: Base-Base interactions energy: -286.095 where: short stacking energy: -135.796 Base-Backbone interact. energy: 0.219 local terms energy: -130.982139 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -438.718140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.718140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.718140 (E_RNA) where: Base-Base interactions energy: -305.362 where: short stacking energy: -142.327 Base-Backbone interact. energy: -0.994 local terms energy: -132.362017 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -366.528201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.528201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.528201 (E_RNA) where: Base-Base interactions energy: -249.116 where: short stacking energy: -109.992 Base-Backbone interact. energy: 0.875 local terms energy: -118.287160 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -29.000 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: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -238.884572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.884572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.884572 (E_RNA) where: Base-Base interactions energy: -131.676 where: short stacking energy: -90.518 Base-Backbone interact. energy: 0.679 local terms energy: -107.887746 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -21.285 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: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -152.255364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.255364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.255364 (E_RNA) where: Base-Base interactions energy: -51.523 where: short stacking energy: -51.331 Base-Backbone interact. energy: -0.035 local terms energy: -100.697461 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -7.824 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: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -139.686970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.686970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.686970 (E_RNA) where: Base-Base interactions energy: -42.201 where: short stacking energy: -37.434 Base-Backbone interact. energy: 8.215 local terms energy: -105.700820 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -3.156 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: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -142.537634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.537634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.537634 (E_RNA) where: Base-Base interactions energy: -61.651 where: short stacking energy: -44.250 Base-Backbone interact. energy: -0.277 local terms energy: -80.610499 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: 6.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -482.818819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.818819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.818819 (E_RNA) where: Base-Base interactions energy: -325.384 where: short stacking energy: -150.615 Base-Backbone interact. energy: -0.020 local terms energy: -157.414408 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -470.239882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.239882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.239882 (E_RNA) where: Base-Base interactions energy: -323.517 where: short stacking energy: -154.919 Base-Backbone interact. energy: -0.048 local terms energy: -146.674402 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -26.489 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: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -431.777211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.777211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.777211 (E_RNA) where: Base-Base interactions energy: -284.541 where: short stacking energy: -131.782 Base-Backbone interact. energy: -0.750 local terms energy: -146.485947 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -392.285335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.285335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.285335 (E_RNA) where: Base-Base interactions energy: -259.388 where: short stacking energy: -113.088 Base-Backbone interact. energy: -0.071 local terms energy: -132.826327 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -445.808902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.808902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.808902 (E_RNA) where: Base-Base interactions energy: -298.711 where: short stacking energy: -133.383 Base-Backbone interact. energy: -0.128 local terms energy: -146.969082 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -40.004 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: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -373.090372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.090372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.090372 (E_RNA) where: Base-Base interactions energy: -236.873 where: short stacking energy: -109.256 Base-Backbone interact. energy: -1.507 local terms energy: -134.710579 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -27.952 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: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -216.319557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.319557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.319557 (E_RNA) where: Base-Base interactions energy: -112.419 where: short stacking energy: -69.996 Base-Backbone interact. energy: -0.556 local terms energy: -103.344996 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -11.252 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: 48 Temperature: 1.250000 Total energy: -156.814860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.814860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.814860 (E_RNA) where: Base-Base interactions energy: -67.251 where: short stacking energy: -55.465 Base-Backbone interact. energy: -0.394 local terms energy: -89.169839 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -6.312 tors. eta vs tors. theta energy: -13.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -130.271635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.271635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.271635 (E_RNA) where: Base-Base interactions energy: -47.332 where: short stacking energy: -42.730 Base-Backbone interact. energy: -0.273 local terms energy: -82.666023 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: 2.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -130.592958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.592958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.592958 (E_RNA) where: Base-Base interactions energy: -54.608 where: short stacking energy: -38.612 Base-Backbone interact. energy: -0.243 local terms energy: -75.741202 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: 5.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -490.723077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.723077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.723077 (E_RNA) where: Base-Base interactions energy: -325.473 where: short stacking energy: -157.179 Base-Backbone interact. energy: -0.018 local terms energy: -165.231209 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -46.943 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: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -439.780209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.780209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.780209 (E_RNA) where: Base-Base interactions energy: -282.955 where: short stacking energy: -134.681 Base-Backbone interact. energy: -0.662 local terms energy: -156.163406 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -456.711981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.711981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.711981 (E_RNA) where: Base-Base interactions energy: -311.945 where: short stacking energy: -141.488 Base-Backbone interact. energy: -0.071 local terms energy: -144.695913 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -439.557253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.557253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.557253 (E_RNA) where: Base-Base interactions energy: -304.948 where: short stacking energy: -141.796 Base-Backbone interact. energy: -0.053 local terms energy: -134.556513 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -35.660 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: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -396.649054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.649054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.649054 (E_RNA) where: Base-Base interactions energy: -264.413 where: short stacking energy: -123.162 Base-Backbone interact. energy: -0.251 local terms energy: -131.985409 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -32.228 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: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -360.714229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.714229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.714229 (E_RNA) where: Base-Base interactions energy: -233.895 where: short stacking energy: -98.650 Base-Backbone interact. energy: -0.540 local terms energy: -126.279037 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -254.700559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.700559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.700559 (E_RNA) where: Base-Base interactions energy: -140.155 where: short stacking energy: -84.012 Base-Backbone interact. energy: -0.307 local terms energy: -114.238998 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -155.922670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.922670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.922670 (E_RNA) where: Base-Base interactions energy: -55.529 where: short stacking energy: -55.529 Base-Backbone interact. energy: -0.357 local terms energy: -100.036711 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -6.861 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: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -140.394772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.394772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.394772 (E_RNA) where: Base-Base interactions energy: -56.469 where: short stacking energy: -44.803 Base-Backbone interact. energy: 1.411 local terms energy: -85.336786 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -144.137232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.137232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.137232 (E_RNA) where: Base-Base interactions energy: -65.601 where: short stacking energy: -39.210 Base-Backbone interact. energy: -0.126 local terms energy: -78.410500 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: 5.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -485.262646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.262646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.262646 (E_RNA) where: Base-Base interactions energy: -322.153 where: short stacking energy: -156.780 Base-Backbone interact. energy: -0.027 local terms energy: -163.082014 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -47.172 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: 50 Temperature: 0.950000 Total energy: -441.557484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.557484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.557484 (E_RNA) where: Base-Base interactions energy: -288.470 where: short stacking energy: -138.428 Base-Backbone interact. energy: -2.048 local terms energy: -151.039446 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -461.818305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.818305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.818305 (E_RNA) where: Base-Base interactions energy: -309.547 where: short stacking energy: -150.119 Base-Backbone interact. energy: -0.681 local terms energy: -151.590605 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -445.314973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.314973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.314973 (E_RNA) where: Base-Base interactions energy: -293.213 where: short stacking energy: -129.753 Base-Backbone interact. energy: -0.294 local terms energy: -151.807519 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -21.458 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: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -407.640782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.640782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.640782 (E_RNA) where: Base-Base interactions energy: -259.491 where: short stacking energy: -127.095 Base-Backbone interact. energy: -0.061 local terms energy: -148.088249 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -18.876 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: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -342.896461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.896461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.896461 (E_RNA) where: Base-Base interactions energy: -224.296 where: short stacking energy: -97.532 Base-Backbone interact. energy: -0.616 local terms energy: -117.984035 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -259.544615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.544615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.544615 (E_RNA) where: Base-Base interactions energy: -150.730 where: short stacking energy: -92.791 Base-Backbone interact. energy: -0.548 local terms energy: -108.266866 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -13.560 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: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -146.165548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.165548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.165548 (E_RNA) where: Base-Base interactions energy: -50.858 where: short stacking energy: -45.933 Base-Backbone interact. energy: -0.185 local terms energy: -95.122322 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -10.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -142.514672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.514672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.514672 (E_RNA) where: Base-Base interactions energy: -55.566 where: short stacking energy: -50.858 Base-Backbone interact. energy: 0.001 local terms energy: -86.950355 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -5.760 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: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -139.267147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.267147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.267147 (E_RNA) where: Base-Base interactions energy: -67.377 where: short stacking energy: -37.821 Base-Backbone interact. energy: -0.109 local terms energy: -71.780795 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: 2.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -480.047696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.047696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.047696 (E_RNA) where: Base-Base interactions energy: -324.774 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.295 local terms energy: -154.978961 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -23.677 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: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -464.582239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.582239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.582239 (E_RNA) where: Base-Base interactions energy: -311.810 where: short stacking energy: -144.428 Base-Backbone interact. energy: -0.002 local terms energy: -152.769914 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -446.265664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.265664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.265664 (E_RNA) where: Base-Base interactions energy: -289.536 where: short stacking energy: -127.539 Base-Backbone interact. energy: -1.244 local terms energy: -155.485492 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -400.102380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.102380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.102380 (E_RNA) where: Base-Base interactions energy: -274.952 where: short stacking energy: -115.080 Base-Backbone interact. energy: 0.175 local terms energy: -125.325303 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -434.812226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.812226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.812226 (E_RNA) where: Base-Base interactions energy: -283.434 where: short stacking energy: -132.975 Base-Backbone interact. energy: -0.034 local terms energy: -151.344659 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -378.819600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.819600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.819600 (E_RNA) where: Base-Base interactions energy: -255.171 where: short stacking energy: -108.504 Base-Backbone interact. energy: -0.528 local terms energy: -123.120232 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -14.695 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: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -250.558739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.558739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.558739 (E_RNA) where: Base-Base interactions energy: -151.923 where: short stacking energy: -83.149 Base-Backbone interact. energy: 0.543 local terms energy: -99.178118 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -17.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -216.196252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.196252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.196252 (E_RNA) where: Base-Base interactions energy: -108.100 where: short stacking energy: -67.556 Base-Backbone interact. energy: -0.655 local terms energy: -107.441501 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -13.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -158.240102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.240102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.240102 (E_RNA) where: Base-Base interactions energy: -66.203 where: short stacking energy: -57.509 Base-Backbone interact. energy: -0.132 local terms energy: -91.904582 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -8.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -151.069657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.069657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.069657 (E_RNA) where: Base-Base interactions energy: -71.269 where: short stacking energy: -42.469 Base-Backbone interact. energy: -1.435 local terms energy: -78.365272 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: 9.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -466.685816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.685816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.685816 (E_RNA) where: Base-Base interactions energy: -312.296 where: short stacking energy: -141.515 Base-Backbone interact. energy: -0.095 local terms energy: -154.295504 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -463.106941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.106941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.106941 (E_RNA) where: Base-Base interactions energy: -309.406 where: short stacking energy: -141.110 Base-Backbone interact. energy: -0.354 local terms energy: -153.346296 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -467.572924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.572924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.572924 (E_RNA) where: Base-Base interactions energy: -314.920 where: short stacking energy: -148.821 Base-Backbone interact. energy: -1.495 local terms energy: -151.158380 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -46.056 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: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -408.169668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.169668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.169668 (E_RNA) where: Base-Base interactions energy: -276.147 where: short stacking energy: -119.279 Base-Backbone interact. energy: -0.469 local terms energy: -131.553447 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -31.781 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: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -390.883113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.883113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.883113 (E_RNA) where: Base-Base interactions energy: -257.681 where: short stacking energy: -114.963 Base-Backbone interact. energy: -0.401 local terms energy: -132.801056 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -36.821 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: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -420.025903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.025903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.025903 (E_RNA) where: Base-Base interactions energy: -277.315 where: short stacking energy: -119.070 Base-Backbone interact. energy: -0.020 local terms energy: -142.690754 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -216.054872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.054872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.054872 (E_RNA) where: Base-Base interactions energy: -123.588 where: short stacking energy: -71.855 Base-Backbone interact. energy: 0.908 local terms energy: -93.375017 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -219.107627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.107627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.107627 (E_RNA) where: Base-Base interactions energy: -128.833 where: short stacking energy: -78.033 Base-Backbone interact. energy: 1.064 local terms energy: -91.338816 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -14.486 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: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -176.552650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.552650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.552650 (E_RNA) where: Base-Base interactions energy: -94.534 where: short stacking energy: -50.651 Base-Backbone interact. energy: -0.264 local terms energy: -81.754085 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -3.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -130.603114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.603114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.603114 (E_RNA) where: Base-Base interactions energy: -41.030 where: short stacking energy: -36.500 Base-Backbone interact. energy: -0.684 local terms energy: -88.888904 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -2.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -473.732285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.732285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.732285 (E_RNA) where: Base-Base interactions energy: -319.769 where: short stacking energy: -147.719 Base-Backbone interact. energy: -0.714 local terms energy: -153.249585 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -23.747 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: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -475.061425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.061425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.061425 (E_RNA) where: Base-Base interactions energy: -317.610 where: short stacking energy: -144.615 Base-Backbone interact. energy: -0.348 local terms energy: -157.103526 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -439.314132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.314132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.314132 (E_RNA) where: Base-Base interactions energy: -290.829 where: short stacking energy: -139.063 Base-Backbone interact. energy: -0.063 local terms energy: -148.422113 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -409.825243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.825243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.825243 (E_RNA) where: Base-Base interactions energy: -274.468 where: short stacking energy: -119.864 Base-Backbone interact. energy: -0.630 local terms energy: -134.727242 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -400.063154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.063154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.063154 (E_RNA) where: Base-Base interactions energy: -264.884 where: short stacking energy: -112.747 Base-Backbone interact. energy: -0.350 local terms energy: -134.829565 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -34.290 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: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -431.636999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.636999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.636999 (E_RNA) where: Base-Base interactions energy: -287.014 where: short stacking energy: -130.760 Base-Backbone interact. energy: -0.243 local terms energy: -144.379733 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -235.752055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.752055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.752055 (E_RNA) where: Base-Base interactions energy: -133.457 where: short stacking energy: -83.333 Base-Backbone interact. energy: -0.348 local terms energy: -101.946557 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -17.127 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: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -212.031057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.031057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.031057 (E_RNA) where: Base-Base interactions energy: -114.902 where: short stacking energy: -62.274 Base-Backbone interact. energy: -0.246 local terms energy: -96.882777 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -10.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -156.696340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.696340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.696340 (E_RNA) where: Base-Base interactions energy: -56.663 where: short stacking energy: -43.539 Base-Backbone interact. energy: 2.358 local terms energy: -102.391931 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -132.078325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.078325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.078325 (E_RNA) where: Base-Base interactions energy: -40.372 where: short stacking energy: -40.372 Base-Backbone interact. energy: -0.569 local terms energy: -91.136841 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: 1.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -481.019491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.019491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.019491 (E_RNA) where: Base-Base interactions energy: -318.321 where: short stacking energy: -152.327 Base-Backbone interact. energy: -0.053 local terms energy: -162.645857 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -24.445 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: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -454.864198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.864198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.864198 (E_RNA) where: Base-Base interactions energy: -306.298 where: short stacking energy: -137.141 Base-Backbone interact. energy: -0.089 local terms energy: -148.476429 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -19.197 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: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -436.650828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.650828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.650828 (E_RNA) where: Base-Base interactions energy: -277.609 where: short stacking energy: -138.898 Base-Backbone interact. energy: -0.009 local terms energy: -159.032812 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -45.463 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: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -410.396148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.396148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.396148 (E_RNA) where: Base-Base interactions energy: -268.408 where: short stacking energy: -115.059 Base-Backbone interact. energy: -0.435 local terms energy: -141.553566 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -32.804 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: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -444.319025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.319025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.319025 (E_RNA) where: Base-Base interactions energy: -299.573 where: short stacking energy: -140.597 Base-Backbone interact. energy: -0.020 local terms energy: -144.725537 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -361.320870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.320870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.320870 (E_RNA) where: Base-Base interactions energy: -235.097 where: short stacking energy: -101.671 Base-Backbone interact. energy: -0.275 local terms energy: -125.948560 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -27.235 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: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -224.154950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.154950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.154950 (E_RNA) where: Base-Base interactions energy: -123.389 where: short stacking energy: -71.952 Base-Backbone interact. energy: -0.695 local terms energy: -100.069975 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -6.300 tors. eta vs tors. theta energy: -15.623 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: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -205.205603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.205603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.205603 (E_RNA) where: Base-Base interactions energy: -121.096 where: short stacking energy: -63.826 Base-Backbone interact. energy: 0.137 local terms energy: -84.246366 where: bonds (distance) C4'-P energy: -10.641 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -9.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -160.782298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.782298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.782298 (E_RNA) where: Base-Base interactions energy: -53.968 where: short stacking energy: -45.450 Base-Backbone interact. energy: -0.025 local terms energy: -106.789186 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -4.506 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: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -136.547373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.547373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.547373 (E_RNA) where: Base-Base interactions energy: -52.863 where: short stacking energy: -33.514 Base-Backbone interact. energy: -0.320 local terms energy: -83.364623 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -1.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -479.277606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.277606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.277606 (E_RNA) where: Base-Base interactions energy: -328.180 where: short stacking energy: -138.843 Base-Backbone interact. energy: -0.468 local terms energy: -150.629135 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -475.580709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.580709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.580709 (E_RNA) where: Base-Base interactions energy: -320.828 where: short stacking energy: -148.199 Base-Backbone interact. energy: -0.019 local terms energy: -154.733651 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -47.571 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: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -447.242772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.242772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.242772 (E_RNA) where: Base-Base interactions energy: -298.994 where: short stacking energy: -135.790 Base-Backbone interact. energy: 0.335 local terms energy: -148.582907 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -453.887489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.887489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.887489 (E_RNA) where: Base-Base interactions energy: -310.064 where: short stacking energy: -147.623 Base-Backbone interact. energy: -0.328 local terms energy: -143.495711 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -400.975916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.975916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.975916 (E_RNA) where: Base-Base interactions energy: -275.923 where: short stacking energy: -120.957 Base-Backbone interact. energy: 0.222 local terms energy: -125.275054 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -32.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -234.570893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.570893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.570893 (E_RNA) where: Base-Base interactions energy: -126.254 where: short stacking energy: -76.975 Base-Backbone interact. energy: -2.457 local terms energy: -105.859500 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -11.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -331.563773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.563773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.563773 (E_RNA) where: Base-Base interactions energy: -219.855 where: short stacking energy: -101.361 Base-Backbone interact. energy: -0.462 local terms energy: -111.246808 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -151.876732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.876732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.876732 (E_RNA) where: Base-Base interactions energy: -58.272 where: short stacking energy: -57.807 Base-Backbone interact. energy: 0.292 local terms energy: -93.897308 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -11.867 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: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -205.767236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.767236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.767236 (E_RNA) where: Base-Base interactions energy: -100.320 where: short stacking energy: -65.396 Base-Backbone interact. energy: -0.432 local terms energy: -105.015427 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -12.811 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: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -131.626044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.626044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.626044 (E_RNA) where: Base-Base interactions energy: -57.564 where: short stacking energy: -53.152 Base-Backbone interact. energy: -0.138 local terms energy: -73.924299 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -4.049 tors. eta vs tors. theta energy: -8.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -476.221144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.221144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.221144 (E_RNA) where: Base-Base interactions energy: -325.100 where: short stacking energy: -135.085 Base-Backbone interact. energy: 0.033 local terms energy: -151.153846 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -460.078830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.078830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.078830 (E_RNA) where: Base-Base interactions energy: -309.834 where: short stacking energy: -142.133 Base-Backbone interact. energy: -0.129 local terms energy: -150.115846 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -45.744 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: 56 Temperature: 1.000000 Total energy: -463.840614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.840614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.840614 (E_RNA) where: Base-Base interactions energy: -308.648 where: short stacking energy: -150.368 Base-Backbone interact. energy: -0.235 local terms energy: -154.956909 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -434.064766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.064766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.064766 (E_RNA) where: Base-Base interactions energy: -288.198 where: short stacking energy: -132.977 Base-Backbone interact. energy: -0.854 local terms energy: -145.012723 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -391.182592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.182592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.182592 (E_RNA) where: Base-Base interactions energy: -263.224 where: short stacking energy: -110.611 Base-Backbone interact. energy: -2.006 local terms energy: -125.953224 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -242.074906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.074906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.074906 (E_RNA) where: Base-Base interactions energy: -125.247 where: short stacking energy: -65.603 Base-Backbone interact. energy: 1.298 local terms energy: -118.125918 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -10.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -356.781313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.781313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.781313 (E_RNA) where: Base-Base interactions energy: -239.924 where: short stacking energy: -103.524 Base-Backbone interact. energy: -0.725 local terms energy: -116.132310 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -161.107998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.107998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.107998 (E_RNA) where: Base-Base interactions energy: -73.722 where: short stacking energy: -52.079 Base-Backbone interact. energy: -0.234 local terms energy: -87.152028 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: 3.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -209.727504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.727504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.727504 (E_RNA) where: Base-Base interactions energy: -122.410 where: short stacking energy: -57.958 Base-Backbone interact. energy: -0.347 local terms energy: -86.971350 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -5.355 tors. eta vs tors. theta energy: -9.811 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: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -121.099089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.099089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.099089 (E_RNA) where: Base-Base interactions energy: -43.433 where: short stacking energy: -35.506 Base-Backbone interact. energy: 0.620 local terms energy: -78.285566 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -491.798374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.798374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.798374 (E_RNA) where: Base-Base interactions energy: -331.677 where: short stacking energy: -139.230 Base-Backbone interact. energy: -0.720 local terms energy: -159.400944 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -453.944872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.944872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.944872 (E_RNA) where: Base-Base interactions energy: -305.381 where: short stacking energy: -130.948 Base-Backbone interact. energy: -0.027 local terms energy: -148.536600 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -40.943 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: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -468.805006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.805006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.805006 (E_RNA) where: Base-Base interactions energy: -319.510 where: short stacking energy: -148.988 Base-Backbone interact. energy: -0.042 local terms energy: -149.252949 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -44.988 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: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -424.706403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.706403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.706403 (E_RNA) where: Base-Base interactions energy: -289.976 where: short stacking energy: -140.296 Base-Backbone interact. energy: 0.199 local terms energy: -134.929559 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -41.913 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: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -412.458698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.458698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.458698 (E_RNA) where: Base-Base interactions energy: -281.450 where: short stacking energy: -116.808 Base-Backbone interact. energy: -0.259 local terms energy: -130.750239 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -37.747 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: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -356.628642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.628642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.628642 (E_RNA) where: Base-Base interactions energy: -233.597 where: short stacking energy: -104.818 Base-Backbone interact. energy: -1.267 local terms energy: -121.764720 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -24.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -225.974511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.974511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.974511 (E_RNA) where: Base-Base interactions energy: -129.356 where: short stacking energy: -73.467 Base-Backbone interact. energy: 1.306 local terms energy: -97.924384 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -16.974 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: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -224.167337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.167337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.167337 (E_RNA) where: Base-Base interactions energy: -114.443 where: short stacking energy: -68.383 Base-Backbone interact. energy: 0.013 local terms energy: -109.737543 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -13.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -154.963089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.963089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.963089 (E_RNA) where: Base-Base interactions energy: -64.460 where: short stacking energy: -41.730 Base-Backbone interact. energy: 0.592 local terms energy: -91.094711 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -6.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -129.957832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.957832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.957832 (E_RNA) where: Base-Base interactions energy: -50.363 where: short stacking energy: -46.774 Base-Backbone interact. energy: -0.307 local terms energy: -79.288048 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -0.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -488.986138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.986138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.986138 (E_RNA) where: Base-Base interactions energy: -334.759 where: short stacking energy: -140.998 Base-Backbone interact. energy: -0.313 local terms energy: -153.914698 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -456.039704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.039704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.039704 (E_RNA) where: Base-Base interactions energy: -317.610 where: short stacking energy: -134.257 Base-Backbone interact. energy: -0.095 local terms energy: -138.335140 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -455.532211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.532211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.532211 (E_RNA) where: Base-Base interactions energy: -307.422 where: short stacking energy: -139.646 Base-Backbone interact. energy: 0.750 local terms energy: -148.860539 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -431.132977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.132977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.132977 (E_RNA) where: Base-Base interactions energy: -292.311 where: short stacking energy: -134.970 Base-Backbone interact. energy: -0.204 local terms energy: -138.618182 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -398.041622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.041622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.041622 (E_RNA) where: Base-Base interactions energy: -266.034 where: short stacking energy: -115.127 Base-Backbone interact. energy: 0.164 local terms energy: -132.171526 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -19.864 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: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -368.021159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.021159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.021159 (E_RNA) where: Base-Base interactions energy: -265.584 where: short stacking energy: -107.366 Base-Backbone interact. energy: -1.140 local terms energy: -101.297305 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -237.479226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.479226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.479226 (E_RNA) where: Base-Base interactions energy: -125.695 where: short stacking energy: -77.954 Base-Backbone interact. energy: -0.217 local terms energy: -111.567411 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -17.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -211.187589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.187589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.187589 (E_RNA) where: Base-Base interactions energy: -124.137 where: short stacking energy: -73.256 Base-Backbone interact. energy: -0.459 local terms energy: -86.591030 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -3.210 tors. eta vs tors. theta energy: -11.141 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: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -138.204391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.204391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.204391 (E_RNA) where: Base-Base interactions energy: -53.126 where: short stacking energy: -44.053 Base-Backbone interact. energy: 0.105 local terms energy: -85.183684 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -16.958 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: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -134.678307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.678307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.678307 (E_RNA) where: Base-Base interactions energy: -45.366 where: short stacking energy: -37.660 Base-Backbone interact. energy: -0.307 local terms energy: -89.005250 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -1.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -484.826668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.826668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.826668 (E_RNA) where: Base-Base interactions energy: -322.059 where: short stacking energy: -132.861 Base-Backbone interact. energy: -0.308 local terms energy: -162.459666 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -26.481 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: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -454.648709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.648709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.648709 (E_RNA) where: Base-Base interactions energy: -309.764 where: short stacking energy: -142.622 Base-Backbone interact. energy: -0.056 local terms energy: -144.829330 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -43.324 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: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -450.248416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.248416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.248416 (E_RNA) where: Base-Base interactions energy: -305.937 where: short stacking energy: -132.252 Base-Backbone interact. energy: -0.074 local terms energy: -144.237314 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -40.097 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: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -434.151583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.151583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.151583 (E_RNA) where: Base-Base interactions energy: -280.910 where: short stacking energy: -142.447 Base-Backbone interact. energy: -0.760 local terms energy: -152.482143 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -42.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -400.113525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.113525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.113525 (E_RNA) where: Base-Base interactions energy: -279.067 where: short stacking energy: -115.505 Base-Backbone interact. energy: -1.139 local terms energy: -119.907720 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -32.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -351.315087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.315087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.315087 (E_RNA) where: Base-Base interactions energy: -232.567 where: short stacking energy: -99.958 Base-Backbone interact. energy: -0.939 local terms energy: -117.809204 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -236.173934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.173934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.173934 (E_RNA) where: Base-Base interactions energy: -120.039 where: short stacking energy: -67.514 Base-Backbone interact. energy: 0.220 local terms energy: -116.354309 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -213.473602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.473602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.473602 (E_RNA) where: Base-Base interactions energy: -113.790 where: short stacking energy: -75.609 Base-Backbone interact. energy: -0.119 local terms energy: -99.564146 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -11.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -148.298086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.298086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.298086 (E_RNA) where: Base-Base interactions energy: -52.504 where: short stacking energy: -45.914 Base-Backbone interact. energy: -0.292 local terms energy: -95.501873 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -6.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -174.706540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.706540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.706540 (E_RNA) where: Base-Base interactions energy: -77.867 where: short stacking energy: -53.597 Base-Backbone interact. energy: 0.634 local terms energy: -97.473145 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -2.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -468.326534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.326534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.326534 (E_RNA) where: Base-Base interactions energy: -315.897 where: short stacking energy: -143.867 Base-Backbone interact. energy: -0.028 local terms energy: -152.402073 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -43.845 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: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -467.753704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.753704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.753704 (E_RNA) where: Base-Base interactions energy: -316.203 where: short stacking energy: -142.047 Base-Backbone interact. energy: -0.294 local terms energy: -151.256617 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -23.234 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: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -438.731728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.731728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.731728 (E_RNA) where: Base-Base interactions energy: -295.258 where: short stacking energy: -138.080 Base-Backbone interact. energy: -0.029 local terms energy: -143.444142 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -450.715312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.715312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.715312 (E_RNA) where: Base-Base interactions energy: -300.725 where: short stacking energy: -132.138 Base-Backbone interact. energy: -0.350 local terms energy: -149.639429 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -406.382892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.382892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.382892 (E_RNA) where: Base-Base interactions energy: -276.096 where: short stacking energy: -128.633 Base-Backbone interact. energy: -0.085 local terms energy: -130.201639 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -35.290 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: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -346.373503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.373503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.373503 (E_RNA) where: Base-Base interactions energy: -230.352 where: short stacking energy: -91.705 Base-Backbone interact. energy: -0.061 local terms energy: -115.960210 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -19.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -250.975965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.975965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.975965 (E_RNA) where: Base-Base interactions energy: -134.023 where: short stacking energy: -84.125 Base-Backbone interact. energy: 1.658 local terms energy: -118.610842 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -26.565 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: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -210.777159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.777159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.777159 (E_RNA) where: Base-Base interactions energy: -115.738 where: short stacking energy: -53.227 Base-Backbone interact. energy: -0.503 local terms energy: -94.536658 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -0.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -144.067955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.067955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.067955 (E_RNA) where: Base-Base interactions energy: -59.094 where: short stacking energy: -52.887 Base-Backbone interact. energy: -0.406 local terms energy: -84.568355 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -12.672 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: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -157.648484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.648484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.648484 (E_RNA) where: Base-Base interactions energy: -72.016 where: short stacking energy: -39.616 Base-Backbone interact. energy: -0.282 local terms energy: -85.350555 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -2.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -476.229795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.229795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.229795 (E_RNA) where: Base-Base interactions energy: -311.764 where: short stacking energy: -142.421 Base-Backbone interact. energy: -0.602 local terms energy: -163.863328 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -434.773539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.773539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.773539 (E_RNA) where: Base-Base interactions energy: -288.694 where: short stacking energy: -141.264 Base-Backbone interact. energy: -0.642 local terms energy: -145.437272 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -462.662066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.662066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.662066 (E_RNA) where: Base-Base interactions energy: -308.028 where: short stacking energy: -138.500 Base-Backbone interact. energy: 1.052 local terms energy: -155.685591 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -423.181785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.181785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.181785 (E_RNA) where: Base-Base interactions energy: -290.319 where: short stacking energy: -125.550 Base-Backbone interact. energy: -0.018 local terms energy: -132.844369 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -14.812 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: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -415.893267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.893267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.893267 (E_RNA) where: Base-Base interactions energy: -289.252 where: short stacking energy: -123.291 Base-Backbone interact. energy: 0.417 local terms energy: -127.057932 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -349.121360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.121360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.121360 (E_RNA) where: Base-Base interactions energy: -226.538 where: short stacking energy: -98.159 Base-Backbone interact. energy: 1.799 local terms energy: -124.382030 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -23.962 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: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -240.478668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.478668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.478668 (E_RNA) where: Base-Base interactions energy: -126.713 where: short stacking energy: -72.306 Base-Backbone interact. energy: -1.330 local terms energy: -112.435876 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -19.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -181.456067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.456067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.456067 (E_RNA) where: Base-Base interactions energy: -88.573 where: short stacking energy: -56.525 Base-Backbone interact. energy: -0.365 local terms energy: -92.518975 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -6.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -142.325718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.325718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.325718 (E_RNA) where: Base-Base interactions energy: -45.877 where: short stacking energy: -42.066 Base-Backbone interact. energy: -0.231 local terms energy: -96.217564 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -12.337 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: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -133.339932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.339932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.339932 (E_RNA) where: Base-Base interactions energy: -62.719 where: short stacking energy: -49.367 Base-Backbone interact. energy: -0.283 local terms energy: -70.337800 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -2.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -490.043853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.043853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.043853 (E_RNA) where: Base-Base interactions energy: -319.151 where: short stacking energy: -150.691 Base-Backbone interact. energy: -0.415 local terms energy: -170.478485 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -451.363863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.363863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.363863 (E_RNA) where: Base-Base interactions energy: -295.684 where: short stacking energy: -138.756 Base-Backbone interact. energy: -0.226 local terms energy: -155.453165 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -437.172446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.172446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.172446 (E_RNA) where: Base-Base interactions energy: -299.682 where: short stacking energy: -132.927 Base-Backbone interact. energy: 0.000 local terms energy: -137.491118 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -454.918576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.918576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.918576 (E_RNA) where: Base-Base interactions energy: -305.673 where: short stacking energy: -141.797 Base-Backbone interact. energy: -0.726 local terms energy: -148.520349 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -448.337943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.337943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.337943 (E_RNA) where: Base-Base interactions energy: -309.337 where: short stacking energy: -140.082 Base-Backbone interact. energy: -0.056 local terms energy: -138.945332 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -333.070866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.070866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.070866 (E_RNA) where: Base-Base interactions energy: -207.552 where: short stacking energy: -100.852 Base-Backbone interact. energy: -0.169 local terms energy: -125.349785 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -27.153 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: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -227.824494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.824494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.824494 (E_RNA) where: Base-Base interactions energy: -122.100 where: short stacking energy: -73.566 Base-Backbone interact. energy: -0.304 local terms energy: -105.420384 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -10.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -170.484923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.484923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.484923 (E_RNA) where: Base-Base interactions energy: -90.516 where: short stacking energy: -62.502 Base-Backbone interact. energy: 2.803 local terms energy: -82.772347 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -8.954 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: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -149.270963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.270963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.270963 (E_RNA) where: Base-Base interactions energy: -53.398 where: short stacking energy: -46.616 Base-Backbone interact. energy: -1.111 local terms energy: -94.762230 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -8.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -119.068761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.068761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.068761 (E_RNA) where: Base-Base interactions energy: -31.803 where: short stacking energy: -31.803 Base-Backbone interact. energy: -0.450 local terms energy: -86.815305 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: 5.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -477.240108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.240108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.240108 (E_RNA) where: Base-Base interactions energy: -323.246 where: short stacking energy: -158.795 Base-Backbone interact. energy: -0.096 local terms energy: -153.898484 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -454.723096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.723096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.723096 (E_RNA) where: Base-Base interactions energy: -310.562 where: short stacking energy: -142.051 Base-Backbone interact. energy: -0.099 local terms energy: -144.061301 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -47.040 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: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -425.200602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.200602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.200602 (E_RNA) where: Base-Base interactions energy: -278.170 where: short stacking energy: -126.410 Base-Backbone interact. energy: 0.198 local terms energy: -147.228764 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -454.628457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.628457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.628457 (E_RNA) where: Base-Base interactions energy: -306.464 where: short stacking energy: -144.157 Base-Backbone interact. energy: -0.040 local terms energy: -148.125146 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -453.643049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.643049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.643049 (E_RNA) where: Base-Base interactions energy: -310.012 where: short stacking energy: -147.365 Base-Backbone interact. energy: -0.395 local terms energy: -143.235968 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -14.486 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: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -343.623960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.623960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.623960 (E_RNA) where: Base-Base interactions energy: -219.668 where: short stacking energy: -103.364 Base-Backbone interact. energy: -0.923 local terms energy: -123.032994 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -231.308119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.308119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.308119 (E_RNA) where: Base-Base interactions energy: -123.842 where: short stacking energy: -83.429 Base-Backbone interact. energy: -0.570 local terms energy: -106.895847 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -12.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -148.174442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.174442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.174442 (E_RNA) where: Base-Base interactions energy: -59.101 where: short stacking energy: -36.835 Base-Backbone interact. energy: -0.612 local terms energy: -88.461852 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: 4.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -144.386737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.386737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.386737 (E_RNA) where: Base-Base interactions energy: -61.586 where: short stacking energy: -57.773 Base-Backbone interact. energy: -0.130 local terms energy: -82.670136 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -5.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -172.452074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.452074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.452074 (E_RNA) where: Base-Base interactions energy: -77.657 where: short stacking energy: -56.178 Base-Backbone interact. energy: -0.203 local terms energy: -94.591731 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -480.457492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.457492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.457492 (E_RNA) where: Base-Base interactions energy: -320.738 where: short stacking energy: -146.998 Base-Backbone interact. energy: -0.016 local terms energy: -159.704015 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -444.596021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.596021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.596021 (E_RNA) where: Base-Base interactions energy: -302.869 where: short stacking energy: -139.027 Base-Backbone interact. energy: -0.895 local terms energy: -140.832163 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -44.881 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: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -453.060177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.060177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.060177 (E_RNA) where: Base-Base interactions energy: -304.170 where: short stacking energy: -141.145 Base-Backbone interact. energy: -0.533 local terms energy: -148.357299 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -421.588684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.588684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.588684 (E_RNA) where: Base-Base interactions energy: -288.553 where: short stacking energy: -120.694 Base-Backbone interact. energy: -0.526 local terms energy: -132.509584 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -32.862 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: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -454.392584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.392584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.392584 (E_RNA) where: Base-Base interactions energy: -312.895 where: short stacking energy: -142.179 Base-Backbone interact. energy: -0.061 local terms energy: -141.436220 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -356.974631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.974631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.974631 (E_RNA) where: Base-Base interactions energy: -244.035 where: short stacking energy: -100.427 Base-Backbone interact. energy: 0.920 local terms energy: -113.859553 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -25.889 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: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -231.553785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.553785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.553785 (E_RNA) where: Base-Base interactions energy: -124.686 where: short stacking energy: -70.661 Base-Backbone interact. energy: -0.358 local terms energy: -106.509698 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -10.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -169.052725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.052725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.052725 (E_RNA) where: Base-Base interactions energy: -67.947 where: short stacking energy: -64.165 Base-Backbone interact. energy: -0.221 local terms energy: -100.884749 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -12.021 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: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -186.680109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.680109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.680109 (E_RNA) where: Base-Base interactions energy: -103.233 where: short stacking energy: -62.168 Base-Backbone interact. energy: -0.834 local terms energy: -82.613173 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -3.135 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: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -133.282051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.282051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.282051 (E_RNA) where: Base-Base interactions energy: -49.603 where: short stacking energy: -43.909 Base-Backbone interact. energy: 0.913 local terms energy: -84.592072 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -4.896 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: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -480.003425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.003425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.003425 (E_RNA) where: Base-Base interactions energy: -319.833 where: short stacking energy: -157.679 Base-Backbone interact. energy: -0.060 local terms energy: -160.110622 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -464.672364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.672364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.672364 (E_RNA) where: Base-Base interactions energy: -302.915 where: short stacking energy: -143.740 Base-Backbone interact. energy: -0.563 local terms energy: -161.194415 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -439.677143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.677143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.677143 (E_RNA) where: Base-Base interactions energy: -293.226 where: short stacking energy: -147.585 Base-Backbone interact. energy: -0.129 local terms energy: -146.322896 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -441.736344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.736344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.736344 (E_RNA) where: Base-Base interactions energy: -307.114 where: short stacking energy: -144.123 Base-Backbone interact. energy: -0.124 local terms energy: -134.498274 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -37.333 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: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -425.391479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.391479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.391479 (E_RNA) where: Base-Base interactions energy: -294.659 where: short stacking energy: -134.720 Base-Backbone interact. energy: -0.247 local terms energy: -130.485345 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -18.578 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: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -352.391248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.391248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.391248 (E_RNA) where: Base-Base interactions energy: -234.397 where: short stacking energy: -101.045 Base-Backbone interact. energy: 0.905 local terms energy: -118.898702 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -25.347 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: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -225.309990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.309990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.309990 (E_RNA) where: Base-Base interactions energy: -133.047 where: short stacking energy: -75.988 Base-Backbone interact. energy: 4.392 local terms energy: -96.654653 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -13.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -214.942535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.942535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.942535 (E_RNA) where: Base-Base interactions energy: -112.855 where: short stacking energy: -61.489 Base-Backbone interact. energy: -0.229 local terms energy: -101.858352 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -10.529 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: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -149.883729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.883729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.883729 (E_RNA) where: Base-Base interactions energy: -54.796 where: short stacking energy: -46.346 Base-Backbone interact. energy: -0.567 local terms energy: -94.521355 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -12.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -132.424236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.424236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.424236 (E_RNA) where: Base-Base interactions energy: -60.004 where: short stacking energy: -40.659 Base-Backbone interact. energy: -0.036 local terms energy: -72.384185 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: 7.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -481.644000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.644000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.644000 (E_RNA) where: Base-Base interactions energy: -328.159 where: short stacking energy: -155.574 Base-Backbone interact. energy: -0.326 local terms energy: -153.159812 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -464.787880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.787880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.787880 (E_RNA) where: Base-Base interactions energy: -320.777 where: short stacking energy: -143.509 Base-Backbone interact. energy: -0.093 local terms energy: -143.918506 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -454.311667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.311667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.311667 (E_RNA) where: Base-Base interactions energy: -304.371 where: short stacking energy: -135.958 Base-Backbone interact. energy: -0.032 local terms energy: -149.908650 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -19.189 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: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -423.802359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.802359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.802359 (E_RNA) where: Base-Base interactions energy: -279.342 where: short stacking energy: -121.290 Base-Backbone interact. energy: -0.004 local terms energy: -144.456915 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -42.453 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: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -409.853938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.853938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.853938 (E_RNA) where: Base-Base interactions energy: -282.921 where: short stacking energy: -120.903 Base-Backbone interact. energy: 2.021 local terms energy: -128.954005 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -34.355 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: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -348.883032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.883032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.883032 (E_RNA) where: Base-Base interactions energy: -225.223 where: short stacking energy: -111.535 Base-Backbone interact. energy: -0.579 local terms energy: -123.081062 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -235.857905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.857905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.857905 (E_RNA) where: Base-Base interactions energy: -124.986 where: short stacking energy: -71.919 Base-Backbone interact. energy: -0.517 local terms energy: -110.355187 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -14.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -207.443283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.443283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.443283 (E_RNA) where: Base-Base interactions energy: -111.693 where: short stacking energy: -53.519 Base-Backbone interact. energy: -0.592 local terms energy: -95.158473 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -7.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -151.677243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.677243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.677243 (E_RNA) where: Base-Base interactions energy: -54.454 where: short stacking energy: -35.644 Base-Backbone interact. energy: -0.338 local terms energy: -96.885279 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -1.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -145.160968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.160968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.160968 (E_RNA) where: Base-Base interactions energy: -64.855 where: short stacking energy: -34.056 Base-Backbone interact. energy: -0.498 local terms energy: -79.808679 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -10.161 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: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -477.541637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.541637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.541637 (E_RNA) where: Base-Base interactions energy: -312.916 where: short stacking energy: -145.112 Base-Backbone interact. energy: -0.004 local terms energy: -164.621192 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -468.462231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.462231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.462231 (E_RNA) where: Base-Base interactions energy: -316.811 where: short stacking energy: -153.910 Base-Backbone interact. energy: 0.093 local terms energy: -151.744135 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -456.864328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.864328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.864328 (E_RNA) where: Base-Base interactions energy: -307.739 where: short stacking energy: -148.658 Base-Backbone interact. energy: -0.170 local terms energy: -148.955303 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -403.696050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.696050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.696050 (E_RNA) where: Base-Base interactions energy: -280.912 where: short stacking energy: -126.406 Base-Backbone interact. energy: 0.262 local terms energy: -123.046524 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -410.228832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.228832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.228832 (E_RNA) where: Base-Base interactions energy: -268.045 where: short stacking energy: -119.327 Base-Backbone interact. energy: -0.003 local terms energy: -142.181396 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -43.339 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: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -340.269128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.269128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.269128 (E_RNA) where: Base-Base interactions energy: -213.382 where: short stacking energy: -98.995 Base-Backbone interact. energy: -0.533 local terms energy: -126.353955 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -229.349306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.349306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.349306 (E_RNA) where: Base-Base interactions energy: -120.970 where: short stacking energy: -66.780 Base-Backbone interact. energy: -1.287 local terms energy: -107.092744 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -6.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -206.443483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.443483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.443483 (E_RNA) where: Base-Base interactions energy: -109.636 where: short stacking energy: -65.029 Base-Backbone interact. energy: 0.814 local terms energy: -97.621089 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -12.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -139.797895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.797895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.797895 (E_RNA) where: Base-Base interactions energy: -45.234 where: short stacking energy: -40.852 Base-Backbone interact. energy: -0.382 local terms energy: -94.182029 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -3.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -155.009530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.009530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.009530 (E_RNA) where: Base-Base interactions energy: -62.387 where: short stacking energy: -44.766 Base-Backbone interact. energy: 2.263 local terms energy: -94.885927 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -2.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -479.353584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.353584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.353584 (E_RNA) where: Base-Base interactions energy: -323.841 where: short stacking energy: -148.146 Base-Backbone interact. energy: -0.558 local terms energy: -154.954442 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -456.401333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.401333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.401333 (E_RNA) where: Base-Base interactions energy: -301.663 where: short stacking energy: -137.509 Base-Backbone interact. energy: -1.757 local terms energy: -152.981932 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -458.677316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.677316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.677316 (E_RNA) where: Base-Base interactions energy: -308.221 where: short stacking energy: -145.044 Base-Backbone interact. energy: -0.133 local terms energy: -150.323470 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -424.215878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.215878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.215878 (E_RNA) where: Base-Base interactions energy: -296.021 where: short stacking energy: -132.593 Base-Backbone interact. energy: -0.112 local terms energy: -128.083195 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -415.994398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.994398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.994398 (E_RNA) where: Base-Base interactions energy: -278.540 where: short stacking energy: -134.869 Base-Backbone interact. energy: -0.160 local terms energy: -137.294591 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -42.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -337.868399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.868399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.868399 (E_RNA) where: Base-Base interactions energy: -207.189 where: short stacking energy: -99.279 Base-Backbone interact. energy: -0.877 local terms energy: -129.802148 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -237.048970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.048970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.048970 (E_RNA) where: Base-Base interactions energy: -125.391 where: short stacking energy: -77.067 Base-Backbone interact. energy: -0.285 local terms energy: -111.372370 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -19.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -219.688227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.688227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.688227 (E_RNA) where: Base-Base interactions energy: -113.010 where: short stacking energy: -59.409 Base-Backbone interact. energy: -0.046 local terms energy: -106.631618 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -9.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -152.709483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.709483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.709483 (E_RNA) where: Base-Base interactions energy: -50.945 where: short stacking energy: -45.224 Base-Backbone interact. energy: -0.676 local terms energy: -101.088333 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -11.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -130.497093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.497093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.497093 (E_RNA) where: Base-Base interactions energy: -58.229 where: short stacking energy: -45.801 Base-Backbone interact. energy: -0.382 local terms energy: -71.885221 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -1.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -474.599394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.599394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.599394 (E_RNA) where: Base-Base interactions energy: -317.440 where: short stacking energy: -148.026 Base-Backbone interact. energy: -0.020 local terms energy: -157.139300 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -462.694365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.694365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.694365 (E_RNA) where: Base-Base interactions energy: -318.500 where: short stacking energy: -150.329 Base-Backbone interact. energy: -0.242 local terms energy: -143.952336 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -454.878811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.878811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.878811 (E_RNA) where: Base-Base interactions energy: -303.092 where: short stacking energy: -139.246 Base-Backbone interact. energy: -0.020 local terms energy: -151.766793 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -424.071535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.071535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.071535 (E_RNA) where: Base-Base interactions energy: -286.778 where: short stacking energy: -141.867 Base-Backbone interact. energy: -0.309 local terms energy: -136.984874 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -18.707 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: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -381.570211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.570211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.570211 (E_RNA) where: Base-Base interactions energy: -261.039 where: short stacking energy: -116.057 Base-Backbone interact. energy: 2.154 local terms energy: -122.686109 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -30.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -329.287252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.287252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.287252 (E_RNA) where: Base-Base interactions energy: -205.770 where: short stacking energy: -103.809 Base-Backbone interact. energy: -0.087 local terms energy: -123.429616 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -24.917 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: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -267.867845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.867845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.867845 (E_RNA) where: Base-Base interactions energy: -162.718 where: short stacking energy: -78.501 Base-Backbone interact. energy: -0.232 local terms energy: -104.917598 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -15.285 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: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -204.232433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.232433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.232433 (E_RNA) where: Base-Base interactions energy: -114.814 where: short stacking energy: -82.206 Base-Backbone interact. energy: 1.743 local terms energy: -91.161255 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -12.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -209.560622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.560622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.560622 (E_RNA) where: Base-Base interactions energy: -118.797 where: short stacking energy: -53.613 Base-Backbone interact. energy: -0.493 local terms energy: -90.270555 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -4.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -134.665132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.665132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.665132 (E_RNA) where: Base-Base interactions energy: -48.939 where: short stacking energy: -34.414 Base-Backbone interact. energy: -0.500 local terms energy: -85.226099 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -3.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -477.738011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.738011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.738011 (E_RNA) where: Base-Base interactions energy: -319.721 where: short stacking energy: -145.268 Base-Backbone interact. energy: -0.787 local terms energy: -157.230219 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -474.437937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.437937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.437937 (E_RNA) where: Base-Base interactions energy: -319.166 where: short stacking energy: -150.217 Base-Backbone interact. energy: -0.022 local terms energy: -155.249876 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -43.867 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: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -441.500637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.500637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.500637 (E_RNA) where: Base-Base interactions energy: -294.738 where: short stacking energy: -126.342 Base-Backbone interact. energy: -0.763 local terms energy: -145.999734 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -21.957 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: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -445.631093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.631093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.631093 (E_RNA) where: Base-Base interactions energy: -292.390 where: short stacking energy: -129.849 Base-Backbone interact. energy: -0.203 local terms energy: -153.038677 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -353.221543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.221543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.221543 (E_RNA) where: Base-Base interactions energy: -223.872 where: short stacking energy: -118.444 Base-Backbone interact. energy: -0.040 local terms energy: -129.309868 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -15.438 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: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -371.324003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.324003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.324003 (E_RNA) where: Base-Base interactions energy: -254.193 where: short stacking energy: -109.674 Base-Backbone interact. energy: -0.280 local terms energy: -116.850495 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -26.946 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: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -277.780977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.780977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.780977 (E_RNA) where: Base-Base interactions energy: -174.099 where: short stacking energy: -82.326 Base-Backbone interact. energy: -0.991 local terms energy: -102.691282 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -13.092 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: 70 Temperature: 1.250000 Total energy: -178.184596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.184596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.184596 (E_RNA) where: Base-Base interactions energy: -82.657 where: short stacking energy: -66.933 Base-Backbone interact. energy: -0.243 local terms energy: -95.284846 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -11.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -242.260285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.260285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.260285 (E_RNA) where: Base-Base interactions energy: -147.037 where: short stacking energy: -76.782 Base-Backbone interact. energy: -0.246 local terms energy: -94.977908 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -12.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -182.419051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.419051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.419051 (E_RNA) where: Base-Base interactions energy: -96.387 where: short stacking energy: -57.928 Base-Backbone interact. energy: -1.748 local terms energy: -84.284132 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -475.510155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.510155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.510155 (E_RNA) where: Base-Base interactions energy: -324.851 where: short stacking energy: -149.056 Base-Backbone interact. energy: 1.461 local terms energy: -152.120640 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -464.085937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.085937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.085937 (E_RNA) where: Base-Base interactions energy: -310.527 where: short stacking energy: -139.689 Base-Backbone interact. energy: -0.081 local terms energy: -153.477913 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -19.975 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: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -443.219884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.219884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.219884 (E_RNA) where: Base-Base interactions energy: -290.151 where: short stacking energy: -131.317 Base-Backbone interact. energy: -0.264 local terms energy: -152.804900 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -46.362 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: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -457.165333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.165333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.165333 (E_RNA) where: Base-Base interactions energy: -298.810 where: short stacking energy: -134.722 Base-Backbone interact. energy: 1.323 local terms energy: -159.678441 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -23.994 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: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -336.426658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.426658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.426658 (E_RNA) where: Base-Base interactions energy: -210.731 where: short stacking energy: -104.865 Base-Backbone interact. energy: -1.971 local terms energy: -123.724964 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -305.568731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.568731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.568731 (E_RNA) where: Base-Base interactions energy: -185.136 where: short stacking energy: -96.202 Base-Backbone interact. energy: -0.323 local terms energy: -120.110122 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -20.996 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: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -318.320275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.320275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.320275 (E_RNA) where: Base-Base interactions energy: -226.550 where: short stacking energy: -74.858 Base-Backbone interact. energy: -1.384 local terms energy: -90.386498 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -9.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -261.788726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.788726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.788726 (E_RNA) where: Base-Base interactions energy: -157.743 where: short stacking energy: -75.225 Base-Backbone interact. energy: -1.145 local terms energy: -102.900920 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -13.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -143.999250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.999250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.999250 (E_RNA) where: Base-Base interactions energy: -48.934 where: short stacking energy: -48.418 Base-Backbone interact. energy: 0.774 local terms energy: -95.839183 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -10.870 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: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -146.343610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.343610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.343610 (E_RNA) where: Base-Base interactions energy: -66.913 where: short stacking energy: -46.304 Base-Backbone interact. energy: -0.602 local terms energy: -78.829214 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: 2.939 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: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -485.117599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.117599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.117599 (E_RNA) where: Base-Base interactions energy: -327.828 where: short stacking energy: -161.129 Base-Backbone interact. energy: -0.023 local terms energy: -157.266343 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -477.345512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.345512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.345512 (E_RNA) where: Base-Base interactions energy: -322.808 where: short stacking energy: -156.548 Base-Backbone interact. energy: -0.047 local terms energy: -154.490758 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -49.697 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: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -438.431206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.431206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.431206 (E_RNA) where: Base-Base interactions energy: -294.063 where: short stacking energy: -130.548 Base-Backbone interact. energy: -0.127 local terms energy: -144.240895 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -445.989049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.989049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.989049 (E_RNA) where: Base-Base interactions energy: -301.756 where: short stacking energy: -132.052 Base-Backbone interact. energy: -0.068 local terms energy: -144.165201 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -327.426437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.426437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.426437 (E_RNA) where: Base-Base interactions energy: -211.743 where: short stacking energy: -97.243 Base-Backbone interact. energy: 0.223 local terms energy: -115.906245 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -21.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -343.763632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.763632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.763632 (E_RNA) where: Base-Base interactions energy: -211.444 where: short stacking energy: -114.180 Base-Backbone interact. energy: -0.127 local terms energy: -132.192761 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -35.729 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: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -331.990318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.990318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.990318 (E_RNA) where: Base-Base interactions energy: -225.769 where: short stacking energy: -96.047 Base-Backbone interact. energy: 0.739 local terms energy: -106.960072 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -283.099715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.099715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.099715 (E_RNA) where: Base-Base interactions energy: -183.623 where: short stacking energy: -77.926 Base-Backbone interact. energy: -0.756 local terms energy: -98.721510 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -19.443 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: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -157.260187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.260187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.260187 (E_RNA) where: Base-Base interactions energy: -60.789 where: short stacking energy: -56.924 Base-Backbone interact. energy: -0.299 local terms energy: -96.172162 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -14.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -128.388788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.388788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.388788 (E_RNA) where: Base-Base interactions energy: -42.775 where: short stacking energy: -41.728 Base-Backbone interact. energy: 0.002 local terms energy: -85.616132 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: 0.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -482.612928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.612928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.612928 (E_RNA) where: Base-Base interactions energy: -320.420 where: short stacking energy: -150.247 Base-Backbone interact. energy: -0.023 local terms energy: -162.170252 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -49.944 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: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -464.423813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.423813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.423813 (E_RNA) where: Base-Base interactions energy: -310.473 where: short stacking energy: -138.217 Base-Backbone interact. energy: -0.549 local terms energy: -153.401150 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -24.484 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: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -444.141531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.141531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.141531 (E_RNA) where: Base-Base interactions energy: -294.182 where: short stacking energy: -141.309 Base-Backbone interact. energy: -1.287 local terms energy: -148.672991 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -439.678100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.678100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.678100 (E_RNA) where: Base-Base interactions energy: -299.504 where: short stacking energy: -133.321 Base-Backbone interact. energy: -0.310 local terms energy: -139.864516 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -329.707021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.707021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.707021 (E_RNA) where: Base-Base interactions energy: -214.309 where: short stacking energy: -93.535 Base-Backbone interact. energy: -0.623 local terms energy: -114.774985 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -358.530354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.530354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.530354 (E_RNA) where: Base-Base interactions energy: -239.851 where: short stacking energy: -104.261 Base-Backbone interact. energy: -0.379 local terms energy: -118.300356 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -279.962466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.962466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.962466 (E_RNA) where: Base-Base interactions energy: -174.827 where: short stacking energy: -79.552 Base-Backbone interact. energy: 0.126 local terms energy: -105.260844 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -19.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -284.671396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.671396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.671396 (E_RNA) where: Base-Base interactions energy: -175.010 where: short stacking energy: -84.250 Base-Backbone interact. energy: -0.591 local terms energy: -109.070196 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -17.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -140.657407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.657407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.657407 (E_RNA) where: Base-Base interactions energy: -59.799 where: short stacking energy: -46.368 Base-Backbone interact. energy: -1.541 local terms energy: -79.316771 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -3.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -133.278146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.278146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.278146 (E_RNA) where: Base-Base interactions energy: -45.701 where: short stacking energy: -45.410 Base-Backbone interact. energy: -0.389 local terms energy: -87.187774 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -1.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -493.097324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.097324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.097324 (E_RNA) where: Base-Base interactions energy: -329.905 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.005 local terms energy: -163.187418 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -470.200256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.200256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.200256 (E_RNA) where: Base-Base interactions energy: -316.922 where: short stacking energy: -149.122 Base-Backbone interact. energy: -0.420 local terms energy: -152.858777 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -471.216025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.216025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.216025 (E_RNA) where: Base-Base interactions energy: -322.677 where: short stacking energy: -141.594 Base-Backbone interact. energy: 0.956 local terms energy: -149.495082 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -426.309173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.309173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.309173 (E_RNA) where: Base-Base interactions energy: -279.105 where: short stacking energy: -127.878 Base-Backbone interact. energy: -1.308 local terms energy: -145.896350 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -44.969 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: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -366.556507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.556507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.556507 (E_RNA) where: Base-Base interactions energy: -242.964 where: short stacking energy: -109.744 Base-Backbone interact. energy: -0.967 local terms energy: -122.626078 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -26.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -308.450982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.450982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.450982 (E_RNA) where: Base-Base interactions energy: -197.859 where: short stacking energy: -101.848 Base-Backbone interact. energy: -0.425 local terms energy: -110.167299 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -28.173 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: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -320.225443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.225443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.225443 (E_RNA) where: Base-Base interactions energy: -204.230 where: short stacking energy: -100.213 Base-Backbone interact. energy: -0.063 local terms energy: -115.931835 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -250.161427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.161427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.161427 (E_RNA) where: Base-Base interactions energy: -150.339 where: short stacking energy: -71.222 Base-Backbone interact. energy: -0.161 local terms energy: -99.660742 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -9.346 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: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -137.385399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.385399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.385399 (E_RNA) where: Base-Base interactions energy: -60.851 where: short stacking energy: -36.206 Base-Backbone interact. energy: -0.516 local terms energy: -76.018137 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -6.756 tors. eta vs tors. theta energy: 4.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -125.302585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.302585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.302585 (E_RNA) where: Base-Base interactions energy: -39.643 where: short stacking energy: -34.882 Base-Backbone interact. energy: -1.984 local terms energy: -83.675365 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -11.940 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: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -471.991649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.991649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.991649 (E_RNA) where: Base-Base interactions energy: -322.648 where: short stacking energy: -149.211 Base-Backbone interact. energy: -0.196 local terms energy: -149.147727 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -22.913 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: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -473.367994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.367994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.367994 (E_RNA) where: Base-Base interactions energy: -319.432 where: short stacking energy: -150.763 Base-Backbone interact. energy: -0.018 local terms energy: -153.918131 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -458.774621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.774621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.774621 (E_RNA) where: Base-Base interactions energy: -312.936 where: short stacking energy: -135.966 Base-Backbone interact. energy: 0.178 local terms energy: -146.016244 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -20.786 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: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -434.209188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.209188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.209188 (E_RNA) where: Base-Base interactions energy: -283.463 where: short stacking energy: -138.317 Base-Backbone interact. energy: -0.427 local terms energy: -150.319400 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -358.047169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.047169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.047169 (E_RNA) where: Base-Base interactions energy: -225.125 where: short stacking energy: -102.372 Base-Backbone interact. energy: -0.167 local terms energy: -132.755174 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -21.156 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: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -297.144925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.144925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.144925 (E_RNA) where: Base-Base interactions energy: -191.037 where: short stacking energy: -94.077 Base-Backbone interact. energy: 0.579 local terms energy: -106.686317 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -10.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -272.880439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.880439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.880439 (E_RNA) where: Base-Base interactions energy: -162.406 where: short stacking energy: -84.807 Base-Backbone interact. energy: 0.604 local terms energy: -111.079204 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -22.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -232.043489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.043489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.043489 (E_RNA) where: Base-Base interactions energy: -141.755 where: short stacking energy: -72.397 Base-Backbone interact. energy: -0.515 local terms energy: -89.773721 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -13.595 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: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -137.975305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.975305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.975305 (E_RNA) where: Base-Base interactions energy: -45.243 where: short stacking energy: -44.258 Base-Backbone interact. energy: -0.650 local terms energy: -92.081663 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: 1.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -129.342969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.342969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.342969 (E_RNA) where: Base-Base interactions energy: -48.545 where: short stacking energy: -45.708 Base-Backbone interact. energy: 1.668 local terms energy: -82.465677 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -0.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -477.612148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.612148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.612148 (E_RNA) where: Base-Base interactions energy: -327.711 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.291 local terms energy: -149.609975 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -460.816828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.816828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.816828 (E_RNA) where: Base-Base interactions energy: -312.647 where: short stacking energy: -143.855 Base-Backbone interact. energy: -0.332 local terms energy: -147.838255 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -441.894934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.894934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.894934 (E_RNA) where: Base-Base interactions energy: -293.521 where: short stacking energy: -133.694 Base-Backbone interact. energy: -0.696 local terms energy: -147.678161 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -450.586089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.586089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.586089 (E_RNA) where: Base-Base interactions energy: -306.183 where: short stacking energy: -137.891 Base-Backbone interact. energy: 1.107 local terms energy: -145.510168 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -371.544703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.544703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.544703 (E_RNA) where: Base-Base interactions energy: -238.263 where: short stacking energy: -95.399 Base-Backbone interact. energy: 2.369 local terms energy: -135.650464 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -31.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -306.517798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.517798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.517798 (E_RNA) where: Base-Base interactions energy: -177.160 where: short stacking energy: -91.796 Base-Backbone interact. energy: -0.815 local terms energy: -128.542631 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -21.157 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: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -252.142348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.142348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.142348 (E_RNA) where: Base-Base interactions energy: -141.177 where: short stacking energy: -75.359 Base-Backbone interact. energy: -0.267 local terms energy: -110.698631 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -18.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -237.931065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.931065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.931065 (E_RNA) where: Base-Base interactions energy: -129.629 where: short stacking energy: -75.573 Base-Backbone interact. energy: -1.622 local terms energy: -106.680180 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -11.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -145.798045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.798045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.798045 (E_RNA) where: Base-Base interactions energy: -55.520 where: short stacking energy: -38.069 Base-Backbone interact. energy: -1.349 local terms energy: -88.929090 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -3.405 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: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -134.393716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.393716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.393716 (E_RNA) where: Base-Base interactions energy: -38.558 where: short stacking energy: -38.252 Base-Backbone interact. energy: 0.298 local terms energy: -96.133685 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: 0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -477.387709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.387709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.387709 (E_RNA) where: Base-Base interactions energy: -324.044 where: short stacking energy: -143.351 Base-Backbone interact. energy: -0.400 local terms energy: -152.943594 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -40.441 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: 77 Temperature: 0.950000 Total energy: -464.141407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.141407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.141407 (E_RNA) where: Base-Base interactions energy: -318.010 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.723 local terms energy: -145.408452 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -25.712 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: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -453.165601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.165601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.165601 (E_RNA) where: Base-Base interactions energy: -296.703 where: short stacking energy: -141.936 Base-Backbone interact. energy: -1.763 local terms energy: -154.699168 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -445.921511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.921511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.921511 (E_RNA) where: Base-Base interactions energy: -307.802 where: short stacking energy: -140.668 Base-Backbone interact. energy: 0.671 local terms energy: -138.791201 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -36.989 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: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -371.382489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.382489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.382489 (E_RNA) where: Base-Base interactions energy: -248.771 where: short stacking energy: -99.752 Base-Backbone interact. energy: -0.985 local terms energy: -121.626103 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -18.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -312.071137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.071137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.071137 (E_RNA) where: Base-Base interactions energy: -192.986 where: short stacking energy: -92.398 Base-Backbone interact. energy: -0.605 local terms energy: -118.480620 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -20.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -278.534896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.534896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.534896 (E_RNA) where: Base-Base interactions energy: -177.920 where: short stacking energy: -84.987 Base-Backbone interact. energy: -0.303 local terms energy: -100.311536 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -152.249536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.249536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.249536 (E_RNA) where: Base-Base interactions energy: -66.852 where: short stacking energy: -43.419 Base-Backbone interact. energy: -2.508 local terms energy: -82.890342 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -9.887 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: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -235.688501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.688501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.688501 (E_RNA) where: Base-Base interactions energy: -118.304 where: short stacking energy: -66.332 Base-Backbone interact. energy: -2.100 local terms energy: -115.284157 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -19.985 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: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -136.688432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.688432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.688432 (E_RNA) where: Base-Base interactions energy: -57.108 where: short stacking energy: -52.208 Base-Backbone interact. energy: 1.166 local terms energy: -80.745851 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -4.145 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: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -485.312834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.312834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.312834 (E_RNA) where: Base-Base interactions energy: -330.741 where: short stacking energy: -153.797 Base-Backbone interact. energy: -0.418 local terms energy: -154.153376 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -46.061 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: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -453.140792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.140792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.140792 (E_RNA) where: Base-Base interactions energy: -305.177 where: short stacking energy: -136.955 Base-Backbone interact. energy: -0.067 local terms energy: -147.896778 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -40.684 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: 78 Temperature: 1.000000 Total energy: -455.806219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.806219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.806219 (E_RNA) where: Base-Base interactions energy: -318.461 where: short stacking energy: -137.427 Base-Backbone interact. energy: -0.446 local terms energy: -136.899313 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -424.432965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.432965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.432965 (E_RNA) where: Base-Base interactions energy: -272.459 where: short stacking energy: -125.466 Base-Backbone interact. energy: -0.241 local terms energy: -151.733487 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -374.252509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.252509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.252509 (E_RNA) where: Base-Base interactions energy: -254.113 where: short stacking energy: -106.423 Base-Backbone interact. energy: 0.238 local terms energy: -120.377407 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -27.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -308.739112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.739112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.739112 (E_RNA) where: Base-Base interactions energy: -195.813 where: short stacking energy: -91.871 Base-Backbone interact. energy: 0.685 local terms energy: -113.611564 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -20.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -299.664395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.664395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.664395 (E_RNA) where: Base-Base interactions energy: -190.236 where: short stacking energy: -92.616 Base-Backbone interact. energy: -0.563 local terms energy: -108.865242 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -15.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -148.762878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.762878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.762878 (E_RNA) where: Base-Base interactions energy: -63.825 where: short stacking energy: -38.977 Base-Backbone interact. energy: 1.666 local terms energy: -86.603703 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: 1.528 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: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -151.607825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.607825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.607825 (E_RNA) where: Base-Base interactions energy: -48.889 where: short stacking energy: -47.589 Base-Backbone interact. energy: -0.618 local terms energy: -102.101108 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -7.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -174.449917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.449917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.449917 (E_RNA) where: Base-Base interactions energy: -91.885 where: short stacking energy: -51.515 Base-Backbone interact. energy: 0.075 local terms energy: -82.639992 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: 0.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -478.218085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.218085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.218085 (E_RNA) where: Base-Base interactions energy: -319.972 where: short stacking energy: -145.719 Base-Backbone interact. energy: -0.011 local terms energy: -158.235092 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -477.706408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.706408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.706408 (E_RNA) where: Base-Base interactions energy: -327.596 where: short stacking energy: -139.718 Base-Backbone interact. energy: -0.266 local terms energy: -149.844038 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -40.008 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: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -460.629122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.629122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.629122 (E_RNA) where: Base-Base interactions energy: -308.067 where: short stacking energy: -150.785 Base-Backbone interact. energy: -0.020 local terms energy: -152.541875 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -46.065 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: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -433.667183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.667183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.667183 (E_RNA) where: Base-Base interactions energy: -286.425 where: short stacking energy: -135.356 Base-Backbone interact. energy: -1.084 local terms energy: -146.158508 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -377.748558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.748558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.748558 (E_RNA) where: Base-Base interactions energy: -255.992 where: short stacking energy: -103.432 Base-Backbone interact. energy: -0.777 local terms energy: -120.979335 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -23.190 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: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -336.368445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.368445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.368445 (E_RNA) where: Base-Base interactions energy: -206.748 where: short stacking energy: -100.355 Base-Backbone interact. energy: -0.568 local terms energy: -129.052851 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -23.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -289.904964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.904964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.904964 (E_RNA) where: Base-Base interactions energy: -203.282 where: short stacking energy: -97.621 Base-Backbone interact. energy: 1.622 local terms energy: -88.244716 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -19.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -163.704593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.704593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.704593 (E_RNA) where: Base-Base interactions energy: -71.433 where: short stacking energy: -54.037 Base-Backbone interact. energy: -0.407 local terms energy: -91.864564 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -2.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -169.871599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.871599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.871599 (E_RNA) where: Base-Base interactions energy: -82.340 where: short stacking energy: -62.247 Base-Backbone interact. energy: 0.526 local terms energy: -88.057339 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -6.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -170.699201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.699201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.699201 (E_RNA) where: Base-Base interactions energy: -93.285 where: short stacking energy: -51.772 Base-Backbone interact. energy: 1.600 local terms energy: -79.013942 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -6.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -489.670772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.670772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.670772 (E_RNA) where: Base-Base interactions energy: -330.184 where: short stacking energy: -143.554 Base-Backbone interact. energy: -0.329 local terms energy: -159.157882 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -21.706 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: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -471.191556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.191556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.191556 (E_RNA) where: Base-Base interactions energy: -318.721 where: short stacking energy: -141.114 Base-Backbone interact. energy: -0.650 local terms energy: -151.821429 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -43.780 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: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -453.987525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.987525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.987525 (E_RNA) where: Base-Base interactions energy: -317.501 where: short stacking energy: -148.457 Base-Backbone interact. energy: -0.028 local terms energy: -136.458060 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -413.144398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.144398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.144398 (E_RNA) where: Base-Base interactions energy: -265.146 where: short stacking energy: -129.637 Base-Backbone interact. energy: -0.221 local terms energy: -147.777393 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -352.961979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.961979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.961979 (E_RNA) where: Base-Base interactions energy: -228.367 where: short stacking energy: -98.248 Base-Backbone interact. energy: 0.543 local terms energy: -125.137430 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -313.768578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.768578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.768578 (E_RNA) where: Base-Base interactions energy: -188.889 where: short stacking energy: -91.775 Base-Backbone interact. energy: -0.011 local terms energy: -124.869076 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -31.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -287.889434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.889434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.889434 (E_RNA) where: Base-Base interactions energy: -178.773 where: short stacking energy: -82.441 Base-Backbone interact. energy: -0.157 local terms energy: -108.958915 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -15.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -169.488742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.488742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.488742 (E_RNA) where: Base-Base interactions energy: -84.741 where: short stacking energy: -56.137 Base-Backbone interact. energy: 1.173 local terms energy: -85.920210 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -4.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -136.399483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.399483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.399483 (E_RNA) where: Base-Base interactions energy: -66.079 where: short stacking energy: -35.368 Base-Backbone interact. energy: -0.273 local terms energy: -70.047340 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -2.965 tors. eta vs tors. theta energy: 2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -157.647862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.647862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.647862 (E_RNA) where: Base-Base interactions energy: -78.368 where: short stacking energy: -46.471 Base-Backbone interact. energy: 2.397 local terms energy: -81.677401 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -3.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -481.286992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.286992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.286992 (E_RNA) where: Base-Base interactions energy: -334.497 where: short stacking energy: -150.500 Base-Backbone interact. energy: -0.687 local terms energy: -146.102570 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -468.010821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.010821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.010821 (E_RNA) where: Base-Base interactions energy: -317.709 where: short stacking energy: -142.069 Base-Backbone interact. energy: -1.280 local terms energy: -149.021251 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -22.315 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: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -451.683647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.683647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.683647 (E_RNA) where: Base-Base interactions energy: -304.077 where: short stacking energy: -134.893 Base-Backbone interact. energy: -0.299 local terms energy: -147.306884 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -408.823319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.823319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.823319 (E_RNA) where: Base-Base interactions energy: -265.907 where: short stacking energy: -139.079 Base-Backbone interact. energy: -0.720 local terms energy: -142.195581 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -355.180662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.180662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.180662 (E_RNA) where: Base-Base interactions energy: -240.251 where: short stacking energy: -100.934 Base-Backbone interact. energy: -1.253 local terms energy: -113.676730 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -304.752250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.752250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.752250 (E_RNA) where: Base-Base interactions energy: -180.343 where: short stacking energy: -83.583 Base-Backbone interact. energy: -2.619 local terms energy: -121.790188 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -14.962 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: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -304.827167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.827167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.827167 (E_RNA) where: Base-Base interactions energy: -192.692 where: short stacking energy: -91.287 Base-Backbone interact. energy: -0.040 local terms energy: -112.095716 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -156.578961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.578961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.578961 (E_RNA) where: Base-Base interactions energy: -74.645 where: short stacking energy: -45.852 Base-Backbone interact. energy: -0.964 local terms energy: -80.970620 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: 0.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -155.658092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.658092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.658092 (E_RNA) where: Base-Base interactions energy: -59.840 where: short stacking energy: -59.840 Base-Backbone interact. energy: -0.681 local terms energy: -95.137577 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -1.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -142.136607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.136607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.136607 (E_RNA) where: Base-Base interactions energy: -62.577 where: short stacking energy: -32.284 Base-Backbone interact. energy: -1.076 local terms energy: -78.483641 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: 6.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -481.179136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.179136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.179136 (E_RNA) where: Base-Base interactions energy: -320.142 where: short stacking energy: -149.159 Base-Backbone interact. energy: -0.449 local terms energy: -160.588125 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -23.415 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: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -481.263958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.263958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.263958 (E_RNA) where: Base-Base interactions energy: -329.246 where: short stacking energy: -146.716 Base-Backbone interact. energy: -0.089 local terms energy: -151.929565 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -455.706142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.706142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.706142 (E_RNA) where: Base-Base interactions energy: -305.850 where: short stacking energy: -130.774 Base-Backbone interact. energy: -0.615 local terms energy: -149.241675 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -38.101 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: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -417.800500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.800500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.800500 (E_RNA) where: Base-Base interactions energy: -272.395 where: short stacking energy: -135.735 Base-Backbone interact. energy: -0.273 local terms energy: -145.132332 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -40.919 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: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -354.091993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.091993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.091993 (E_RNA) where: Base-Base interactions energy: -235.285 where: short stacking energy: -96.073 Base-Backbone interact. energy: 1.088 local terms energy: -119.895414 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -20.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -304.696778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.696778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.696778 (E_RNA) where: Base-Base interactions energy: -189.800 where: short stacking energy: -97.800 Base-Backbone interact. energy: -1.450 local terms energy: -113.446855 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -16.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -282.329559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.329559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.329559 (E_RNA) where: Base-Base interactions energy: -173.645 where: short stacking energy: -74.483 Base-Backbone interact. energy: -0.100 local terms energy: -108.585217 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -21.663 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: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -150.632414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.632414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.632414 (E_RNA) where: Base-Base interactions energy: -66.552 where: short stacking energy: -51.972 Base-Backbone interact. energy: -0.365 local terms energy: -83.715734 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -0.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -155.432084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.432084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.432084 (E_RNA) where: Base-Base interactions energy: -64.612 where: short stacking energy: -41.449 Base-Backbone interact. energy: -0.376 local terms energy: -90.443987 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -6.248 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: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -130.992355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.992355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.992355 (E_RNA) where: Base-Base interactions energy: -45.835 where: short stacking energy: -32.173 Base-Backbone interact. energy: -1.208 local terms energy: -83.949396 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: 2.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -479.018280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.018280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.018280 (E_RNA) where: Base-Base interactions energy: -319.317 where: short stacking energy: -155.033 Base-Backbone interact. energy: -0.216 local terms energy: -159.485644 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -477.256194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.256194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.256194 (E_RNA) where: Base-Base interactions energy: -313.652 where: short stacking energy: -144.859 Base-Backbone interact. energy: 0.035 local terms energy: -163.639482 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -443.764745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.764745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.764745 (E_RNA) where: Base-Base interactions energy: -296.692 where: short stacking energy: -138.240 Base-Backbone interact. energy: -0.732 local terms energy: -146.340427 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -36.083 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: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -431.590642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.590642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.590642 (E_RNA) where: Base-Base interactions energy: -279.895 where: short stacking energy: -130.841 Base-Backbone interact. energy: 0.150 local terms energy: -151.845428 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -383.765327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.765327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.765327 (E_RNA) where: Base-Base interactions energy: -258.875 where: short stacking energy: -97.529 Base-Backbone interact. energy: -1.009 local terms energy: -123.881182 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -25.097 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: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -300.179823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.179823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.179823 (E_RNA) where: Base-Base interactions energy: -181.173 where: short stacking energy: -77.995 Base-Backbone interact. energy: -0.075 local terms energy: -118.931585 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -19.420 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: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -297.821456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.821456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.821456 (E_RNA) where: Base-Base interactions energy: -193.441 where: short stacking energy: -95.101 Base-Backbone interact. energy: -0.696 local terms energy: -103.684462 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -13.083 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: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -167.060576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.060576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.060576 (E_RNA) where: Base-Base interactions energy: -84.051 where: short stacking energy: -48.838 Base-Backbone interact. energy: 2.016 local terms energy: -85.025389 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: 5.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -141.288880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.288880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.288880 (E_RNA) where: Base-Base interactions energy: -68.990 where: short stacking energy: -32.337 Base-Backbone interact. energy: 0.572 local terms energy: -72.871088 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: 7.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -132.006086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.006086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.006086 (E_RNA) where: Base-Base interactions energy: -50.417 where: short stacking energy: -46.509 Base-Backbone interact. energy: 1.198 local terms energy: -82.786769 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -3.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -475.495465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.495465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.495465 (E_RNA) where: Base-Base interactions energy: -324.871 where: short stacking energy: -152.428 Base-Backbone interact. energy: -0.368 local terms energy: -150.256752 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -465.662839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.662839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.662839 (E_RNA) where: Base-Base interactions energy: -312.286 where: short stacking energy: -140.243 Base-Backbone interact. energy: -0.013 local terms energy: -153.364131 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -438.302167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.302167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.302167 (E_RNA) where: Base-Base interactions energy: -280.910 where: short stacking energy: -134.226 Base-Backbone interact. energy: -0.045 local terms energy: -157.347580 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -24.360 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: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -432.418746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.418746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.418746 (E_RNA) where: Base-Base interactions energy: -290.910 where: short stacking energy: -128.507 Base-Backbone interact. energy: -0.558 local terms energy: -140.951435 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -36.577 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: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -369.663939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.663939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.663939 (E_RNA) where: Base-Base interactions energy: -255.722 where: short stacking energy: -112.158 Base-Backbone interact. energy: -0.485 local terms energy: -113.457648 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -29.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -304.754821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.754821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.754821 (E_RNA) where: Base-Base interactions energy: -193.183 where: short stacking energy: -91.974 Base-Backbone interact. energy: -0.352 local terms energy: -111.219346 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -22.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -298.871330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.871330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.871330 (E_RNA) where: Base-Base interactions energy: -189.945 where: short stacking energy: -90.643 Base-Backbone interact. energy: -0.914 local terms energy: -108.012362 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -199.424747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.424747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.424747 (E_RNA) where: Base-Base interactions energy: -102.962 where: short stacking energy: -64.774 Base-Backbone interact. energy: 0.657 local terms energy: -97.120264 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -8.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -143.310148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.310148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.310148 (E_RNA) where: Base-Base interactions energy: -65.605 where: short stacking energy: -46.556 Base-Backbone interact. energy: 3.745 local terms energy: -81.450335 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -3.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -144.470515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.470515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.470515 (E_RNA) where: Base-Base interactions energy: -63.470 where: short stacking energy: -48.712 Base-Backbone interact. energy: -1.169 local terms energy: -79.831031 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -6.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -482.143571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.143571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.143571 (E_RNA) where: Base-Base interactions energy: -328.888 where: short stacking energy: -149.948 Base-Backbone interact. energy: -0.044 local terms energy: -153.211917 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -475.890736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.890736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.890736 (E_RNA) where: Base-Base interactions energy: -310.060 where: short stacking energy: -142.710 Base-Backbone interact. energy: -1.543 local terms energy: -164.287219 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -22.232 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: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -434.883985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.883985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.883985 (E_RNA) where: Base-Base interactions energy: -290.117 where: short stacking energy: -134.052 Base-Backbone interact. energy: -0.115 local terms energy: -144.652034 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -450.994105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.994105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.994105 (E_RNA) where: Base-Base interactions energy: -300.541 where: short stacking energy: -138.535 Base-Backbone interact. energy: -0.703 local terms energy: -149.749294 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -371.666015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.666015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.666015 (E_RNA) where: Base-Base interactions energy: -255.135 where: short stacking energy: -115.663 Base-Backbone interact. energy: -0.261 local terms energy: -116.269947 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -28.229 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: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -290.304960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.304960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.304960 (E_RNA) where: Base-Base interactions energy: -177.421 where: short stacking energy: -75.644 Base-Backbone interact. energy: -1.139 local terms energy: -111.744226 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -12.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -312.936872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.936872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.936872 (E_RNA) where: Base-Base interactions energy: -189.183 where: short stacking energy: -88.831 Base-Backbone interact. energy: -0.101 local terms energy: -123.652793 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -25.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -163.882150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.882150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.882150 (E_RNA) where: Base-Base interactions energy: -61.815 where: short stacking energy: -60.090 Base-Backbone interact. energy: -0.145 local terms energy: -101.922396 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -15.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -193.856246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.856246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.856246 (E_RNA) where: Base-Base interactions energy: -105.060 where: short stacking energy: -72.134 Base-Backbone interact. energy: 3.914 local terms energy: -92.710486 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -156.758285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.758285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.758285 (E_RNA) where: Base-Base interactions energy: -62.376 where: short stacking energy: -59.710 Base-Backbone interact. energy: -0.344 local terms energy: -94.037895 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -483.382642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.382642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.382642 (E_RNA) where: Base-Base interactions energy: -323.395 where: short stacking energy: -151.992 Base-Backbone interact. energy: 1.530 local terms energy: -161.517339 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -471.550316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.550316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.550316 (E_RNA) where: Base-Base interactions energy: -319.139 where: short stacking energy: -151.389 Base-Backbone interact. energy: -0.018 local terms energy: -152.392734 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -458.077257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.077257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.077257 (E_RNA) where: Base-Base interactions energy: -310.707 where: short stacking energy: -139.917 Base-Backbone interact. energy: -0.255 local terms energy: -147.115083 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -44.659 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: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -429.138787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.138787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.138787 (E_RNA) where: Base-Base interactions energy: -287.644 where: short stacking energy: -123.176 Base-Backbone interact. energy: -0.087 local terms energy: -141.407388 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -21.032 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: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -351.406584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.406584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.406584 (E_RNA) where: Base-Base interactions energy: -228.560 where: short stacking energy: -99.756 Base-Backbone interact. energy: -0.434 local terms energy: -122.413075 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -308.492444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.492444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.492444 (E_RNA) where: Base-Base interactions energy: -199.359 where: short stacking energy: -96.827 Base-Backbone interact. energy: -0.668 local terms energy: -108.465292 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -3.348 tors. eta vs tors. theta energy: -23.787 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: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -305.542920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.542920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.542920 (E_RNA) where: Base-Base interactions energy: -190.173 where: short stacking energy: -92.366 Base-Backbone interact. energy: 0.176 local terms energy: -115.546467 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -155.595889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.595889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.595889 (E_RNA) where: Base-Base interactions energy: -68.359 where: short stacking energy: -50.119 Base-Backbone interact. energy: 0.172 local terms energy: -87.408863 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: 0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -198.250175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.250175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.250175 (E_RNA) where: Base-Base interactions energy: -96.233 where: short stacking energy: -55.828 Base-Backbone interact. energy: -0.513 local terms energy: -101.504668 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -12.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -137.062580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.062580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.062580 (E_RNA) where: Base-Base interactions energy: -57.628 where: short stacking energy: -45.638 Base-Backbone interact. energy: -1.749 local terms energy: -77.685760 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: 4.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -468.859656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.859656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.859656 (E_RNA) where: Base-Base interactions energy: -323.099 where: short stacking energy: -139.024 Base-Backbone interact. energy: -0.217 local terms energy: -145.543764 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -470.117724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.117724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.117724 (E_RNA) where: Base-Base interactions energy: -315.805 where: short stacking energy: -148.217 Base-Backbone interact. energy: -0.017 local terms energy: -154.295834 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -44.285 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: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -459.687875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.687875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.687875 (E_RNA) where: Base-Base interactions energy: -313.847 where: short stacking energy: -150.579 Base-Backbone interact. energy: -0.410 local terms energy: -145.430006 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -41.884 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: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -425.690983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.690983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.690983 (E_RNA) where: Base-Base interactions energy: -281.703 where: short stacking energy: -126.435 Base-Backbone interact. energy: -0.573 local terms energy: -143.414367 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -41.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -348.927106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.927106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.927106 (E_RNA) where: Base-Base interactions energy: -235.776 where: short stacking energy: -111.191 Base-Backbone interact. energy: -0.465 local terms energy: -112.685820 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -24.648 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: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -333.036036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.036036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.036036 (E_RNA) where: Base-Base interactions energy: -223.512 where: short stacking energy: -103.606 Base-Backbone interact. energy: 0.264 local terms energy: -109.788005 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -19.348 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: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -358.742816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.742816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.742816 (E_RNA) where: Base-Base interactions energy: -238.041 where: short stacking energy: -95.986 Base-Backbone interact. energy: -0.113 local terms energy: -120.589502 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -29.412 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: 87 Temperature: 1.250000 Total energy: -203.277357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.277357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.277357 (E_RNA) where: Base-Base interactions energy: -93.184 where: short stacking energy: -47.322 Base-Backbone interact. energy: -1.469 local terms energy: -108.625026 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -15.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -140.417398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.417398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.417398 (E_RNA) where: Base-Base interactions energy: -54.776 where: short stacking energy: -44.275 Base-Backbone interact. energy: -0.211 local terms energy: -85.430466 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: 0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -136.450301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.450301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.450301 (E_RNA) where: Base-Base interactions energy: -60.053 where: short stacking energy: -31.803 Base-Backbone interact. energy: -0.758 local terms energy: -75.639024 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -14.537 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: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -472.923733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.923733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.923733 (E_RNA) where: Base-Base interactions energy: -325.116 where: short stacking energy: -146.474 Base-Backbone interact. energy: 0.550 local terms energy: -148.357899 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -18.269 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: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -464.453810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.453810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.453810 (E_RNA) where: Base-Base interactions energy: -320.033 where: short stacking energy: -148.281 Base-Backbone interact. energy: -0.798 local terms energy: -143.622891 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -454.120670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.120670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.120670 (E_RNA) where: Base-Base interactions energy: -310.053 where: short stacking energy: -135.623 Base-Backbone interact. energy: 0.023 local terms energy: -144.090602 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -423.384527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.384527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.384527 (E_RNA) where: Base-Base interactions energy: -279.373 where: short stacking energy: -126.827 Base-Backbone interact. energy: -0.090 local terms energy: -143.921833 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -405.591560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.591560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.591560 (E_RNA) where: Base-Base interactions energy: -269.033 where: short stacking energy: -116.621 Base-Backbone interact. energy: 0.255 local terms energy: -136.812609 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -32.101 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: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -335.485259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.485259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.485259 (E_RNA) where: Base-Base interactions energy: -215.520 where: short stacking energy: -89.755 Base-Backbone interact. energy: -0.122 local terms energy: -119.844033 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -24.774 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: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -352.128391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.128391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.128391 (E_RNA) where: Base-Base interactions energy: -234.147 where: short stacking energy: -101.211 Base-Backbone interact. energy: 0.681 local terms energy: -118.662996 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -28.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -197.699273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.699273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.699273 (E_RNA) where: Base-Base interactions energy: -106.768 where: short stacking energy: -55.093 Base-Backbone interact. energy: -0.499 local terms energy: -90.432858 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -4.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -143.829445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.829445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.829445 (E_RNA) where: Base-Base interactions energy: -56.521 where: short stacking energy: -32.878 Base-Backbone interact. energy: -0.486 local terms energy: -86.822125 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: 1.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -131.902542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.902542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.902542 (E_RNA) where: Base-Base interactions energy: -43.879 where: short stacking energy: -31.872 Base-Backbone interact. energy: -1.256 local terms energy: -86.768139 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: 1.661 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: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -480.996862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.996862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.996862 (E_RNA) where: Base-Base interactions energy: -320.555 where: short stacking energy: -150.506 Base-Backbone interact. energy: -0.005 local terms energy: -160.437045 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -478.672849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.672849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.672849 (E_RNA) where: Base-Base interactions energy: -323.913 where: short stacking energy: -149.840 Base-Backbone interact. energy: -0.028 local terms energy: -154.731754 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -446.035836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.035836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.035836 (E_RNA) where: Base-Base interactions energy: -295.765 where: short stacking energy: -133.227 Base-Backbone interact. energy: -0.274 local terms energy: -149.996971 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -412.647330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.647330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.647330 (E_RNA) where: Base-Base interactions energy: -279.993 where: short stacking energy: -130.433 Base-Backbone interact. energy: -0.746 local terms energy: -131.907452 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -32.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -381.570773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.570773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.570773 (E_RNA) where: Base-Base interactions energy: -255.473 where: short stacking energy: -105.470 Base-Backbone interact. energy: -0.216 local terms energy: -125.882328 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -24.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -359.050759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.050759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.050759 (E_RNA) where: Base-Base interactions energy: -241.521 where: short stacking energy: -107.708 Base-Backbone interact. energy: -0.211 local terms energy: -117.318712 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -24.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -341.651474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.651474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.651474 (E_RNA) where: Base-Base interactions energy: -221.145 where: short stacking energy: -100.096 Base-Backbone interact. energy: -0.220 local terms energy: -120.286062 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -204.895085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.895085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.895085 (E_RNA) where: Base-Base interactions energy: -114.322 where: short stacking energy: -50.410 Base-Backbone interact. energy: 0.980 local terms energy: -91.553185 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -2.046 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: 89 Temperature: 1.300000 Total energy: -223.583341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.583341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.583341 (E_RNA) where: Base-Base interactions energy: -125.078 where: short stacking energy: -75.605 Base-Backbone interact. energy: -0.789 local terms energy: -97.716560 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -18.607 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: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -142.159282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.159282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.159282 (E_RNA) where: Base-Base interactions energy: -56.445 where: short stacking energy: -40.302 Base-Backbone interact. energy: -1.208 local terms energy: -84.506178 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -2.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -473.650954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.650954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.650954 (E_RNA) where: Base-Base interactions energy: -322.938 where: short stacking energy: -143.424 Base-Backbone interact. energy: 0.374 local terms energy: -151.086468 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -476.223859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.223859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.223859 (E_RNA) where: Base-Base interactions energy: -324.366 where: short stacking energy: -128.620 Base-Backbone interact. energy: -0.483 local terms energy: -151.374940 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -21.272 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: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -420.654672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.654672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.654672 (E_RNA) where: Base-Base interactions energy: -287.425 where: short stacking energy: -132.325 Base-Backbone interact. energy: -0.119 local terms energy: -133.110943 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -455.109023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.109023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.109023 (E_RNA) where: Base-Base interactions energy: -310.341 where: short stacking energy: -146.160 Base-Backbone interact. energy: -0.353 local terms energy: -144.414630 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -21.841 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: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -390.446380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.446380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.446380 (E_RNA) where: Base-Base interactions energy: -263.280 where: short stacking energy: -112.299 Base-Backbone interact. energy: -0.457 local terms energy: -126.708991 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -24.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -367.005722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.005722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.005722 (E_RNA) where: Base-Base interactions energy: -240.343 where: short stacking energy: -94.381 Base-Backbone interact. energy: 0.967 local terms energy: -127.629986 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -27.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -344.267441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.267441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.267441 (E_RNA) where: Base-Base interactions energy: -223.866 where: short stacking energy: -118.238 Base-Backbone interact. energy: -0.127 local terms energy: -120.274553 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -176.610241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.610241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.610241 (E_RNA) where: Base-Base interactions energy: -71.519 where: short stacking energy: -44.545 Base-Backbone interact. energy: -0.446 local terms energy: -104.644880 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -4.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -168.754289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.754289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.754289 (E_RNA) where: Base-Base interactions energy: -80.688 where: short stacking energy: -54.814 Base-Backbone interact. energy: -0.191 local terms energy: -87.875068 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -4.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -156.332013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.332013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.332013 (E_RNA) where: Base-Base interactions energy: -81.277 where: short stacking energy: -56.467 Base-Backbone interact. energy: 0.409 local terms energy: -75.463895 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -474.526786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.526786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.526786 (E_RNA) where: Base-Base interactions energy: -312.759 where: short stacking energy: -151.893 Base-Backbone interact. energy: -0.029 local terms energy: -161.739208 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -479.526825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.526825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.526825 (E_RNA) where: Base-Base interactions energy: -334.712 where: short stacking energy: -140.646 Base-Backbone interact. energy: -0.775 local terms energy: -144.040409 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -41.795 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: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -419.465137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.465137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.465137 (E_RNA) where: Base-Base interactions energy: -278.657 where: short stacking energy: -132.378 Base-Backbone interact. energy: -0.033 local terms energy: -140.775695 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -447.005238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.005238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.005238 (E_RNA) where: Base-Base interactions energy: -292.830 where: short stacking energy: -134.305 Base-Backbone interact. energy: -0.673 local terms energy: -153.501702 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -386.543911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.543911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.543911 (E_RNA) where: Base-Base interactions energy: -281.734 where: short stacking energy: -108.949 Base-Backbone interact. energy: 0.918 local terms energy: -105.727711 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -410.862861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.862861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.862861 (E_RNA) where: Base-Base interactions energy: -280.438 where: short stacking energy: -120.761 Base-Backbone interact. energy: -0.891 local terms energy: -129.534442 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -38.253 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: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -300.421263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.421263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.421263 (E_RNA) where: Base-Base interactions energy: -183.513 where: short stacking energy: -88.865 Base-Backbone interact. energy: -1.182 local terms energy: -115.725571 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -20.663 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: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -156.525128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.525128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.525128 (E_RNA) where: Base-Base interactions energy: -76.723 where: short stacking energy: -46.493 Base-Backbone interact. energy: -0.620 local terms energy: -79.182142 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -0.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -133.075508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.075508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.075508 (E_RNA) where: Base-Base interactions energy: -40.575 where: short stacking energy: -38.626 Base-Backbone interact. energy: -0.253 local terms energy: -92.248044 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: 3.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -131.093182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.093182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.093182 (E_RNA) where: Base-Base interactions energy: -47.919 where: short stacking energy: -38.897 Base-Backbone interact. energy: -0.423 local terms energy: -82.751601 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: 0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -491.659643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.659643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.659643 (E_RNA) where: Base-Base interactions energy: -343.836 where: short stacking energy: -141.099 Base-Backbone interact. energy: -0.107 local terms energy: -147.716233 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -475.854765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.854765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.854765 (E_RNA) where: Base-Base interactions energy: -319.903 where: short stacking energy: -154.027 Base-Backbone interact. energy: -0.243 local terms energy: -155.709083 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -460.884105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.884105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.884105 (E_RNA) where: Base-Base interactions energy: -311.433 where: short stacking energy: -147.280 Base-Backbone interact. energy: -0.200 local terms energy: -149.251876 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -416.846023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.846023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.846023 (E_RNA) where: Base-Base interactions energy: -289.870 where: short stacking energy: -122.617 Base-Backbone interact. energy: 0.614 local terms energy: -127.589851 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -394.734036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.734036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.734036 (E_RNA) where: Base-Base interactions energy: -259.103 where: short stacking energy: -123.508 Base-Backbone interact. energy: -2.316 local terms energy: -133.314324 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -346.974941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.974941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.974941 (E_RNA) where: Base-Base interactions energy: -229.326 where: short stacking energy: -94.972 Base-Backbone interact. energy: -0.212 local terms energy: -117.436965 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -16.585 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: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -283.970195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.970195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.970195 (E_RNA) where: Base-Base interactions energy: -187.544 where: short stacking energy: -78.538 Base-Backbone interact. energy: 0.008 local terms energy: -96.434709 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -10.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -168.619049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.619049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.619049 (E_RNA) where: Base-Base interactions energy: -75.946 where: short stacking energy: -57.041 Base-Backbone interact. energy: 0.052 local terms energy: -92.724918 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -13.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -144.315222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.315222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.315222 (E_RNA) where: Base-Base interactions energy: -55.047 where: short stacking energy: -37.997 Base-Backbone interact. energy: -1.222 local terms energy: -88.046364 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -1.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -143.917826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.917826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.917826 (E_RNA) where: Base-Base interactions energy: -62.007 where: short stacking energy: -41.505 Base-Backbone interact. energy: -1.125 local terms energy: -80.786522 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -5.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -492.268112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.268112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.268112 (E_RNA) where: Base-Base interactions energy: -344.509 where: short stacking energy: -148.631 Base-Backbone interact. energy: -0.138 local terms energy: -147.621151 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -482.220198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.220198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.220198 (E_RNA) where: Base-Base interactions energy: -320.153 where: short stacking energy: -145.732 Base-Backbone interact. energy: -0.017 local terms energy: -162.050514 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -454.533706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.533706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.533706 (E_RNA) where: Base-Base interactions energy: -314.886 where: short stacking energy: -154.536 Base-Backbone interact. energy: -0.014 local terms energy: -139.633363 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -412.018210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.018210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.018210 (E_RNA) where: Base-Base interactions energy: -282.131 where: short stacking energy: -116.367 Base-Backbone interact. energy: 0.354 local terms energy: -130.241061 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -416.669162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.669162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.669162 (E_RNA) where: Base-Base interactions energy: -278.429 where: short stacking energy: -128.489 Base-Backbone interact. energy: -0.476 local terms energy: -137.764358 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -328.409452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.409452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.409452 (E_RNA) where: Base-Base interactions energy: -207.418 where: short stacking energy: -86.767 Base-Backbone interact. energy: -0.653 local terms energy: -120.338135 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -17.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -291.923118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.923118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.923118 (E_RNA) where: Base-Base interactions energy: -175.740 where: short stacking energy: -78.498 Base-Backbone interact. energy: -1.681 local terms energy: -114.502466 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -21.842 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: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -163.896993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.896993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.896993 (E_RNA) where: Base-Base interactions energy: -82.723 where: short stacking energy: -62.840 Base-Backbone interact. energy: 1.203 local terms energy: -82.376947 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -10.164 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: 93 Temperature: 1.300000 Total energy: -151.094176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.094176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.094176 (E_RNA) where: Base-Base interactions energy: -49.796 where: short stacking energy: -29.096 Base-Backbone interact. energy: -1.733 local terms energy: -99.564853 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -6.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -127.279679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.279679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.279679 (E_RNA) where: Base-Base interactions energy: -41.975 where: short stacking energy: -33.977 Base-Backbone interact. energy: -1.530 local terms energy: -83.774171 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -1.479 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: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -481.974727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.974727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.974727 (E_RNA) where: Base-Base interactions energy: -327.862 where: short stacking energy: -151.558 Base-Backbone interact. energy: 0.796 local terms energy: -154.909194 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -23.030 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: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -478.963535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.963535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.963535 (E_RNA) where: Base-Base interactions energy: -336.469 where: short stacking energy: -132.946 Base-Backbone interact. energy: -0.646 local terms energy: -141.849155 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -437.713363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.713363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.713363 (E_RNA) where: Base-Base interactions energy: -288.386 where: short stacking energy: -135.223 Base-Backbone interact. energy: -0.305 local terms energy: -149.022973 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -42.620 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: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -439.670019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.670019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.670019 (E_RNA) where: Base-Base interactions energy: -295.338 where: short stacking energy: -127.042 Base-Backbone interact. energy: -0.373 local terms energy: -143.958509 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -36.452 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: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -416.338433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.338433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.338433 (E_RNA) where: Base-Base interactions energy: -281.412 where: short stacking energy: -124.691 Base-Backbone interact. energy: -0.312 local terms energy: -134.614236 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -324.281710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.281710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.281710 (E_RNA) where: Base-Base interactions energy: -199.718 where: short stacking energy: -87.710 Base-Backbone interact. energy: -1.090 local terms energy: -123.473973 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -319.540184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.540184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.540184 (E_RNA) where: Base-Base interactions energy: -195.641 where: short stacking energy: -100.198 Base-Backbone interact. energy: -0.384 local terms energy: -123.515130 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -155.222704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.222704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.222704 (E_RNA) where: Base-Base interactions energy: -55.881 where: short stacking energy: -47.346 Base-Backbone interact. energy: -0.207 local terms energy: -99.134955 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -148.384423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.384423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.384423 (E_RNA) where: Base-Base interactions energy: -66.867 where: short stacking energy: -50.460 Base-Backbone interact. energy: 0.511 local terms energy: -82.028445 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: 1.647 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: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -116.651653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.651653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.651653 (E_RNA) where: Base-Base interactions energy: -35.491 where: short stacking energy: -34.935 Base-Backbone interact. energy: 0.001 local terms energy: -81.162250 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: 5.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -475.549817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.549817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.549817 (E_RNA) where: Base-Base interactions energy: -323.109 where: short stacking energy: -148.315 Base-Backbone interact. energy: -0.380 local terms energy: -152.060370 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -46.028 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: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -476.515016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.515016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.515016 (E_RNA) where: Base-Base interactions energy: -325.944 where: short stacking energy: -141.689 Base-Backbone interact. energy: -1.542 local terms energy: -149.029026 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -431.236497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.236497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.236497 (E_RNA) where: Base-Base interactions energy: -293.289 where: short stacking energy: -133.186 Base-Backbone interact. energy: -0.283 local terms energy: -137.664294 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -422.179081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.179081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.179081 (E_RNA) where: Base-Base interactions energy: -274.367 where: short stacking energy: -135.250 Base-Backbone interact. energy: -0.920 local terms energy: -146.892520 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -21.948 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: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -439.824948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.824948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.824948 (E_RNA) where: Base-Base interactions energy: -304.896 where: short stacking energy: -144.817 Base-Backbone interact. energy: 0.827 local terms energy: -135.756197 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -329.070766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.070766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.070766 (E_RNA) where: Base-Base interactions energy: -203.281 where: short stacking energy: -93.956 Base-Backbone interact. energy: -0.465 local terms energy: -125.324953 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -23.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -296.975067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.975067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.975067 (E_RNA) where: Base-Base interactions energy: -192.910 where: short stacking energy: -82.851 Base-Backbone interact. energy: -1.149 local terms energy: -102.916316 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -15.821 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: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -162.520951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.520951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.520951 (E_RNA) where: Base-Base interactions energy: -60.347 where: short stacking energy: -58.618 Base-Backbone interact. energy: 0.692 local terms energy: -102.865838 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -6.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -156.499038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.499038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.499038 (E_RNA) where: Base-Base interactions energy: -72.929 where: short stacking energy: -48.215 Base-Backbone interact. energy: -0.354 local terms energy: -83.216226 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -2.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -134.148854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.148854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.148854 (E_RNA) where: Base-Base interactions energy: -47.247 where: short stacking energy: -41.956 Base-Backbone interact. energy: -0.912 local terms energy: -85.989438 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -489.555435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.555435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.555435 (E_RNA) where: Base-Base interactions energy: -336.249 where: short stacking energy: -154.841 Base-Backbone interact. energy: 0.463 local terms energy: -153.770306 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -42.696 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: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -460.120225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.120225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.120225 (E_RNA) where: Base-Base interactions energy: -310.631 where: short stacking energy: -136.040 Base-Backbone interact. energy: -0.044 local terms energy: -149.445653 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -43.437 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: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -436.389851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.389851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.389851 (E_RNA) where: Base-Base interactions energy: -299.493 where: short stacking energy: -131.086 Base-Backbone interact. energy: -0.168 local terms energy: -136.728699 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -20.531 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: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -402.291596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.291596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.291596 (E_RNA) where: Base-Base interactions energy: -256.937 where: short stacking energy: -124.631 Base-Backbone interact. energy: -0.048 local terms energy: -145.307066 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -426.771993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.771993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.771993 (E_RNA) where: Base-Base interactions energy: -294.976 where: short stacking energy: -131.715 Base-Backbone interact. energy: -0.407 local terms energy: -131.388486 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -38.901 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: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -335.058353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.058353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.058353 (E_RNA) where: Base-Base interactions energy: -210.895 where: short stacking energy: -100.699 Base-Backbone interact. energy: -0.589 local terms energy: -123.574335 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -306.118399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.118399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.118399 (E_RNA) where: Base-Base interactions energy: -201.517 where: short stacking energy: -79.742 Base-Backbone interact. energy: -0.477 local terms energy: -104.124509 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -4.939 tors. eta vs tors. theta energy: -19.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -154.444100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.444100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.444100 (E_RNA) where: Base-Base interactions energy: -50.716 where: short stacking energy: -49.487 Base-Backbone interact. energy: -0.025 local terms energy: -103.704011 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -5.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -156.058560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.058560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.058560 (E_RNA) where: Base-Base interactions energy: -75.682 where: short stacking energy: -45.330 Base-Backbone interact. energy: 0.008 local terms energy: -80.384622 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -144.569694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.569694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.569694 (E_RNA) where: Base-Base interactions energy: -50.302 where: short stacking energy: -45.127 Base-Backbone interact. energy: -0.290 local terms energy: -93.977653 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -0.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -486.829814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.829814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.829814 (E_RNA) where: Base-Base interactions energy: -344.155 where: short stacking energy: -143.901 Base-Backbone interact. energy: -0.227 local terms energy: -142.448694 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -468.171396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.171396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.171396 (E_RNA) where: Base-Base interactions energy: -310.348 where: short stacking energy: -151.083 Base-Backbone interact. energy: -0.095 local terms energy: -157.727953 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -434.616465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.616465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.616465 (E_RNA) where: Base-Base interactions energy: -281.217 where: short stacking energy: -116.476 Base-Backbone interact. energy: -0.324 local terms energy: -153.075430 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -457.785265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.785265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.785265 (E_RNA) where: Base-Base interactions energy: -311.408 where: short stacking energy: -141.651 Base-Backbone interact. energy: -0.413 local terms energy: -145.964708 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -45.743 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: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -397.713548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.713548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.713548 (E_RNA) where: Base-Base interactions energy: -264.438 where: short stacking energy: -113.537 Base-Backbone interact. energy: -1.935 local terms energy: -131.339613 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -34.089 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: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -361.799329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.799329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.799329 (E_RNA) where: Base-Base interactions energy: -240.268 where: short stacking energy: -103.676 Base-Backbone interact. energy: -0.368 local terms energy: -121.164203 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -297.588035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.588035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.588035 (E_RNA) where: Base-Base interactions energy: -176.780 where: short stacking energy: -90.152 Base-Backbone interact. energy: -0.574 local terms energy: -120.234538 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -15.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -154.581887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.581887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.581887 (E_RNA) where: Base-Base interactions energy: -70.722 where: short stacking energy: -47.744 Base-Backbone interact. energy: -0.627 local terms energy: -83.232683 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -3.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -139.396779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.396779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.396779 (E_RNA) where: Base-Base interactions energy: -61.231 where: short stacking energy: -33.685 Base-Backbone interact. energy: -0.338 local terms energy: -77.827144 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: 5.493 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: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -144.057949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.057949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.057949 (E_RNA) where: Base-Base interactions energy: -45.964 where: short stacking energy: -38.261 Base-Backbone interact. energy: 3.861 local terms energy: -101.954870 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -8.764 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: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -493.020181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.020181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.020181 (E_RNA) where: Base-Base interactions energy: -337.161 where: short stacking energy: -144.049 Base-Backbone interact. energy: -0.477 local terms energy: -155.382123 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -467.162741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.162741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.162741 (E_RNA) where: Base-Base interactions energy: -310.472 where: short stacking energy: -142.364 Base-Backbone interact. energy: -0.112 local terms energy: -156.579352 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -39.131 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: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -455.651799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.651799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.651799 (E_RNA) where: Base-Base interactions energy: -314.770 where: short stacking energy: -148.641 Base-Backbone interact. energy: -0.139 local terms energy: -140.742017 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -42.750 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: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -404.844230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.844230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.844230 (E_RNA) where: Base-Base interactions energy: -274.217 where: short stacking energy: -118.523 Base-Backbone interact. energy: 0.429 local terms energy: -131.056232 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -32.075 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: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -404.451832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.451832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.451832 (E_RNA) where: Base-Base interactions energy: -272.824 where: short stacking energy: -128.861 Base-Backbone interact. energy: -0.164 local terms energy: -131.463610 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -342.396708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.396708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.396708 (E_RNA) where: Base-Base interactions energy: -219.084 where: short stacking energy: -98.014 Base-Backbone interact. energy: -0.320 local terms energy: -122.993156 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -232.837541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.837541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.837541 (E_RNA) where: Base-Base interactions energy: -128.173 where: short stacking energy: -81.695 Base-Backbone interact. energy: -0.074 local terms energy: -104.590512 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -10.839 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: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -149.835240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.835240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.835240 (E_RNA) where: Base-Base interactions energy: -70.278 where: short stacking energy: -47.231 Base-Backbone interact. energy: 0.846 local terms energy: -80.403155 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -1.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -158.755252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.755252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.755252 (E_RNA) where: Base-Base interactions energy: -57.877 where: short stacking energy: -48.226 Base-Backbone interact. energy: 1.595 local terms energy: -102.473267 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -14.563 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: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -140.101419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.101419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.101419 (E_RNA) where: Base-Base interactions energy: -53.382 where: short stacking energy: -23.259 Base-Backbone interact. energy: 1.347 local terms energy: -88.066644 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -15.682 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: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -492.045106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.045106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.045106 (E_RNA) where: Base-Base interactions energy: -331.517 where: short stacking energy: -143.644 Base-Backbone interact. energy: -0.390 local terms energy: -160.137766 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -43.920 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: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -467.652673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.652673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.652673 (E_RNA) where: Base-Base interactions energy: -320.953 where: short stacking energy: -145.112 Base-Backbone interact. energy: 0.071 local terms energy: -146.770182 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -40.977 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: 99 Temperature: 1.000000 Total energy: -461.662358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.662358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.662358 (E_RNA) where: Base-Base interactions energy: -307.638 where: short stacking energy: -135.218 Base-Backbone interact. energy: 0.007 local terms energy: -154.031619 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -22.298 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: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -404.625301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.625301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.625301 (E_RNA) where: Base-Base interactions energy: -273.784 where: short stacking energy: -122.277 Base-Backbone interact. energy: 1.189 local terms energy: -132.030877 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -16.901 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: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -410.035845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.035845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.035845 (E_RNA) where: Base-Base interactions energy: -285.167 where: short stacking energy: -122.365 Base-Backbone interact. energy: 0.036 local terms energy: -124.905049 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -40.035 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: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -355.246951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.246951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.246951 (E_RNA) where: Base-Base interactions energy: -240.496 where: short stacking energy: -116.453 Base-Backbone interact. energy: -0.163 local terms energy: -114.587404 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -27.385 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: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -224.342533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.342533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.342533 (E_RNA) where: Base-Base interactions energy: -127.364 where: short stacking energy: -59.742 Base-Backbone interact. energy: -1.892 local terms energy: -95.086576 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -5.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -188.470749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.470749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.470749 (E_RNA) where: Base-Base interactions energy: -93.233 where: short stacking energy: -78.108 Base-Backbone interact. energy: -1.652 local terms energy: -93.586020 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -11.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -147.023587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.023587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.023587 (E_RNA) where: Base-Base interactions energy: -57.477 where: short stacking energy: -35.802 Base-Backbone interact. energy: -1.401 local terms energy: -88.145295 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: 3.984 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: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -157.207991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.207991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.207991 (E_RNA) where: Base-Base interactions energy: -54.789 where: short stacking energy: -52.210 Base-Backbone interact. energy: -0.324 local terms energy: -102.094988 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -12.330 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: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -481.584857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.584857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.584857 (E_RNA) where: Base-Base interactions energy: -328.660 where: short stacking energy: -138.870 Base-Backbone interact. energy: -0.135 local terms energy: -152.789047 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -463.771564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.771564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.771564 (E_RNA) where: Base-Base interactions energy: -313.644 where: short stacking energy: -149.492 Base-Backbone interact. energy: -0.496 local terms energy: -149.631655 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -420.142263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.142263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.142263 (E_RNA) where: Base-Base interactions energy: -270.191 where: short stacking energy: -126.393 Base-Backbone interact. energy: -0.050 local terms energy: -149.902050 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -451.018367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.018367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.018367 (E_RNA) where: Base-Base interactions energy: -308.348 where: short stacking energy: -143.774 Base-Backbone interact. energy: -0.498 local terms energy: -142.172642 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -351.798848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.798848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.798848 (E_RNA) where: Base-Base interactions energy: -225.148 where: short stacking energy: -105.684 Base-Backbone interact. energy: -0.374 local terms energy: -126.276434 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -29.569 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: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -410.301513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.301513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.301513 (E_RNA) where: Base-Base interactions energy: -284.408 where: short stacking energy: -137.855 Base-Backbone interact. energy: -0.134 local terms energy: -125.759246 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -227.565772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.565772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.565772 (E_RNA) where: Base-Base interactions energy: -127.608 where: short stacking energy: -75.253 Base-Backbone interact. energy: 0.924 local terms energy: -100.882234 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -10.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -153.803971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.803971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.803971 (E_RNA) where: Base-Base interactions energy: -60.388 where: short stacking energy: -55.950 Base-Backbone interact. energy: -0.332 local terms energy: -93.084169 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -147.161145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.161145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.161145 (E_RNA) where: Base-Base interactions energy: -59.113 where: short stacking energy: -49.875 Base-Backbone interact. energy: -0.184 local terms energy: -87.864066 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -7.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -139.991802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.991802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.991802 (E_RNA) where: Base-Base interactions energy: -59.302 where: short stacking energy: -48.256 Base-Backbone interact. energy: -0.508 local terms energy: -80.181635 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -4.896 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: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -486.054024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.054024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.054024 (E_RNA) where: Base-Base interactions energy: -336.404 where: short stacking energy: -143.847 Base-Backbone interact. energy: -0.149 local terms energy: -149.501596 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -435.915045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.915045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.915045 (E_RNA) where: Base-Base interactions energy: -300.853 where: short stacking energy: -121.805 Base-Backbone interact. energy: -0.692 local terms energy: -134.369634 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -35.665 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: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -451.414595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.414595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.414595 (E_RNA) where: Base-Base interactions energy: -314.966 where: short stacking energy: -143.475 Base-Backbone interact. energy: 0.130 local terms energy: -136.579274 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -19.034 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: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -383.001713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.001713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.001713 (E_RNA) where: Base-Base interactions energy: -248.220 where: short stacking energy: -123.787 Base-Backbone interact. energy: -0.385 local terms energy: -134.397263 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -36.361 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: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -433.389210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.389210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.389210 (E_RNA) where: Base-Base interactions energy: -301.419 where: short stacking energy: -134.808 Base-Backbone interact. energy: -0.103 local terms energy: -131.867721 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -36.089 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: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -371.950691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.950691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.950691 (E_RNA) where: Base-Base interactions energy: -239.639 where: short stacking energy: -109.201 Base-Backbone interact. energy: -1.578 local terms energy: -130.733819 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -223.864738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.864738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.864738 (E_RNA) where: Base-Base interactions energy: -120.337 where: short stacking energy: -75.040 Base-Backbone interact. energy: 4.267 local terms energy: -107.794174 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -14.836 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: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -154.427793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.427793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.427793 (E_RNA) where: Base-Base interactions energy: -68.398 where: short stacking energy: -63.277 Base-Backbone interact. energy: 0.110 local terms energy: -86.139152 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -10.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -175.564765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.564765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.564765 (E_RNA) where: Base-Base interactions energy: -95.493 where: short stacking energy: -43.546 Base-Backbone interact. energy: -0.810 local terms energy: -79.261001 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: 2.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -135.250086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.250086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.250086 (E_RNA) where: Base-Base interactions energy: -55.830 where: short stacking energy: -52.858 Base-Backbone interact. energy: 1.200 local terms energy: -80.619534 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: 2.724 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: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -484.413990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.413990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.413990 (E_RNA) where: Base-Base interactions energy: -337.987 where: short stacking energy: -139.694 Base-Backbone interact. energy: -0.535 local terms energy: -145.892186 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -40.896 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: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -446.678992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.678992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.678992 (E_RNA) where: Base-Base interactions energy: -311.065 where: short stacking energy: -139.098 Base-Backbone interact. energy: -0.137 local terms energy: -135.477235 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -38.028 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: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -457.285067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.285067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.285067 (E_RNA) where: Base-Base interactions energy: -303.808 where: short stacking energy: -142.601 Base-Backbone interact. energy: -0.558 local terms energy: -152.918662 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -381.810230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.810230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.810230 (E_RNA) where: Base-Base interactions energy: -249.848 where: short stacking energy: -117.296 Base-Backbone interact. energy: -0.315 local terms energy: -131.647095 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -33.921 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: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -423.469082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.469082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.469082 (E_RNA) where: Base-Base interactions energy: -296.969 where: short stacking energy: -128.288 Base-Backbone interact. energy: -0.195 local terms energy: -126.304547 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -401.917610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.917610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.917610 (E_RNA) where: Base-Base interactions energy: -273.711 where: short stacking energy: -117.778 Base-Backbone interact. energy: -0.435 local terms energy: -127.771402 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -223.309873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.309873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.309873 (E_RNA) where: Base-Base interactions energy: -119.919 where: short stacking energy: -79.351 Base-Backbone interact. energy: -0.315 local terms energy: -103.075684 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -13.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -167.507707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.507707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.507707 (E_RNA) where: Base-Base interactions energy: -67.310 where: short stacking energy: -53.236 Base-Backbone interact. energy: 0.185 local terms energy: -100.382561 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -13.084 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: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -131.736081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.736081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.736081 (E_RNA) where: Base-Base interactions energy: -35.423 where: short stacking energy: -35.385 Base-Backbone interact. energy: -0.230 local terms energy: -96.083016 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -5.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -176.317115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.317115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.317115 (E_RNA) where: Base-Base interactions energy: -89.672 where: short stacking energy: -53.934 Base-Backbone interact. energy: 0.146 local terms energy: -86.791489 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -0.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -483.751349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.751349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.751349 (E_RNA) where: Base-Base interactions energy: -330.834 where: short stacking energy: -133.365 Base-Backbone interact. energy: -1.099 local terms energy: -151.818309 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -23.389 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: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -469.319299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.319299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.319299 (E_RNA) where: Base-Base interactions energy: -319.819 where: short stacking energy: -152.069 Base-Backbone interact. energy: -0.092 local terms energy: -149.408829 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -438.530751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.530751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.530751 (E_RNA) where: Base-Base interactions energy: -288.477 where: short stacking energy: -137.395 Base-Backbone interact. energy: -0.142 local terms energy: -149.911192 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -45.562 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: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -449.650806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.650806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.650806 (E_RNA) where: Base-Base interactions energy: -299.135 where: short stacking energy: -131.660 Base-Backbone interact. energy: -0.867 local terms energy: -149.648923 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -19.891 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: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -358.012212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.012212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.012212 (E_RNA) where: Base-Base interactions energy: -217.770 where: short stacking energy: -96.668 Base-Backbone interact. energy: -1.732 local terms energy: -138.510401 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -400.116840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.116840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.116840 (E_RNA) where: Base-Base interactions energy: -265.936 where: short stacking energy: -114.612 Base-Backbone interact. energy: -0.402 local terms energy: -133.779190 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -228.694295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.694295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.694295 (E_RNA) where: Base-Base interactions energy: -122.161 where: short stacking energy: -73.144 Base-Backbone interact. energy: -0.557 local terms energy: -105.976136 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -11.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -157.153717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.153717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.153717 (E_RNA) where: Base-Base interactions energy: -56.845 where: short stacking energy: -54.568 Base-Backbone interact. energy: 0.303 local terms energy: -100.611361 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -7.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -149.300604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.300604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.300604 (E_RNA) where: Base-Base interactions energy: -53.442 where: short stacking energy: -50.816 Base-Backbone interact. energy: 2.241 local terms energy: -98.100414 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -10.821 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: 103 Temperature: 1.350000 Total energy: -138.488789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.488789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.488789 (E_RNA) where: Base-Base interactions energy: -55.212 where: short stacking energy: -34.275 Base-Backbone interact. energy: -0.463 local terms energy: -82.813775 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: 3.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -476.125650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.125650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.125650 (E_RNA) where: Base-Base interactions energy: -326.417 where: short stacking energy: -154.137 Base-Backbone interact. energy: -0.104 local terms energy: -149.604667 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -44.741 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: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -473.285543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.285543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.285543 (E_RNA) where: Base-Base interactions energy: -319.025 where: short stacking energy: -131.498 Base-Backbone interact. energy: -0.029 local terms energy: -154.231618 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -38.402 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: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -442.026906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.026906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.026906 (E_RNA) where: Base-Base interactions energy: -300.313 where: short stacking energy: -136.249 Base-Backbone interact. energy: 1.608 local terms energy: -143.322279 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -405.998903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.998903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.998903 (E_RNA) where: Base-Base interactions energy: -268.857 where: short stacking energy: -120.659 Base-Backbone interact. energy: -0.172 local terms energy: -136.969789 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -429.198466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.198466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.198466 (E_RNA) where: Base-Base interactions energy: -299.045 where: short stacking energy: -132.562 Base-Backbone interact. energy: -0.215 local terms energy: -129.939163 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -43.382 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: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -347.932212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.932212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.932212 (E_RNA) where: Base-Base interactions energy: -218.327 where: short stacking energy: -94.368 Base-Backbone interact. energy: -0.508 local terms energy: -129.097261 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -20.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -241.766248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.766248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.766248 (E_RNA) where: Base-Base interactions energy: -136.119 where: short stacking energy: -84.473 Base-Backbone interact. energy: -0.386 local terms energy: -105.260958 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -18.954 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: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -148.752755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.752755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.752755 (E_RNA) where: Base-Base interactions energy: -43.465 where: short stacking energy: -43.465 Base-Backbone interact. energy: -0.193 local terms energy: -105.094079 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -134.750385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.750385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.750385 (E_RNA) where: Base-Base interactions energy: -46.799 where: short stacking energy: -45.163 Base-Backbone interact. energy: -0.141 local terms energy: -87.810293 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -16.296 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: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -135.406414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.406414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.406414 (E_RNA) where: Base-Base interactions energy: -51.132 where: short stacking energy: -48.449 Base-Backbone interact. energy: 1.261 local terms energy: -85.535496 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -8.120 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: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -470.400588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.400588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.400588 (E_RNA) where: Base-Base interactions energy: -317.896 where: short stacking energy: -138.908 Base-Backbone interact. energy: -0.201 local terms energy: -152.303971 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -38.737 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: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -480.853627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.853627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.853627 (E_RNA) where: Base-Base interactions energy: -330.218 where: short stacking energy: -142.577 Base-Backbone interact. energy: -1.986 local terms energy: -148.649230 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -442.940785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.940785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.940785 (E_RNA) where: Base-Base interactions energy: -304.914 where: short stacking energy: -134.831 Base-Backbone interact. energy: -0.085 local terms energy: -137.941554 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -31.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -437.840504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.840504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.840504 (E_RNA) where: Base-Base interactions energy: -305.832 where: short stacking energy: -138.710 Base-Backbone interact. energy: -0.083 local terms energy: -131.925782 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -38.036 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: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -388.263960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.263960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.263960 (E_RNA) where: Base-Base interactions energy: -261.197 where: short stacking energy: -109.813 Base-Backbone interact. energy: -0.028 local terms energy: -127.039012 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -368.883576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.883576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.883576 (E_RNA) where: Base-Base interactions energy: -244.617 where: short stacking energy: -91.516 Base-Backbone interact. energy: 0.767 local terms energy: -125.032800 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -228.231117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.231117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.231117 (E_RNA) where: Base-Base interactions energy: -121.417 where: short stacking energy: -66.221 Base-Backbone interact. energy: -0.672 local terms energy: -106.142237 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -9.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -152.791849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.791849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.791849 (E_RNA) where: Base-Base interactions energy: -47.704 where: short stacking energy: -45.975 Base-Backbone interact. energy: -0.580 local terms energy: -104.507759 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -9.504 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: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -165.539215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.539215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.539215 (E_RNA) where: Base-Base interactions energy: -53.489 where: short stacking energy: -50.512 Base-Backbone interact. energy: -0.435 local terms energy: -111.615073 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -9.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -140.514892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.514892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.514892 (E_RNA) where: Base-Base interactions energy: -51.732 where: short stacking energy: -47.022 Base-Backbone interact. energy: -0.369 local terms energy: -88.413421 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -482.826617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.826617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.826617 (E_RNA) where: Base-Base interactions energy: -327.413 where: short stacking energy: -146.725 Base-Backbone interact. energy: -0.644 local terms energy: -154.768811 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -467.160710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.160710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.160710 (E_RNA) where: Base-Base interactions energy: -324.425 where: short stacking energy: -147.315 Base-Backbone interact. energy: -0.025 local terms energy: -142.711438 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -17.883 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: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -436.758958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.758958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.758958 (E_RNA) where: Base-Base interactions energy: -295.396 where: short stacking energy: -133.135 Base-Backbone interact. energy: -0.177 local terms energy: -141.185507 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -429.279951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.279951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.279951 (E_RNA) where: Base-Base interactions energy: -287.410 where: short stacking energy: -120.798 Base-Backbone interact. energy: -0.962 local terms energy: -140.908468 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -370.298336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.298336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.298336 (E_RNA) where: Base-Base interactions energy: -240.602 where: short stacking energy: -118.714 Base-Backbone interact. energy: -1.086 local terms energy: -128.610581 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -34.650 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: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -353.658128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.658128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.658128 (E_RNA) where: Base-Base interactions energy: -228.636 where: short stacking energy: -107.673 Base-Backbone interact. energy: -0.113 local terms energy: -124.908899 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -28.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -235.659737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.659737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.659737 (E_RNA) where: Base-Base interactions energy: -136.377 where: short stacking energy: -58.721 Base-Backbone interact. energy: 0.783 local terms energy: -100.066403 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -6.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -160.393103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.393103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.393103 (E_RNA) where: Base-Base interactions energy: -70.688 where: short stacking energy: -70.264 Base-Backbone interact. energy: -0.311 local terms energy: -89.394393 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -12.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -149.873081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.873081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.873081 (E_RNA) where: Base-Base interactions energy: -58.444 where: short stacking energy: -51.890 Base-Backbone interact. energy: -0.702 local terms energy: -90.727957 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -5.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -129.390942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.390942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.390942 (E_RNA) where: Base-Base interactions energy: -53.622 where: short stacking energy: -40.376 Base-Backbone interact. energy: 0.105 local terms energy: -75.874182 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -11.782 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -0.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -482.363079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.363079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.363079 (E_RNA) where: Base-Base interactions energy: -330.648 where: short stacking energy: -145.621 Base-Backbone interact. energy: 0.690 local terms energy: -152.405420 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -465.058983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.058983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.058983 (E_RNA) where: Base-Base interactions energy: -307.878 where: short stacking energy: -139.197 Base-Backbone interact. energy: -0.747 local terms energy: -156.434313 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -457.525184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.525184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.525184 (E_RNA) where: Base-Base interactions energy: -304.314 where: short stacking energy: -130.265 Base-Backbone interact. energy: -1.292 local terms energy: -151.919305 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -451.233183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.233183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.233183 (E_RNA) where: Base-Base interactions energy: -304.586 where: short stacking energy: -139.067 Base-Backbone interact. energy: -1.414 local terms energy: -145.232644 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -35.937 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: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -365.017976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.017976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.017976 (E_RNA) where: Base-Base interactions energy: -238.369 where: short stacking energy: -115.842 Base-Backbone interact. energy: -0.052 local terms energy: -126.596902 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -25.166 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: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -371.451905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.451905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.451905 (E_RNA) where: Base-Base interactions energy: -254.912 where: short stacking energy: -106.209 Base-Backbone interact. energy: 0.131 local terms energy: -116.671234 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -25.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -218.903882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.903882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.903882 (E_RNA) where: Base-Base interactions energy: -118.142 where: short stacking energy: -62.804 Base-Backbone interact. energy: -0.122 local terms energy: -100.640261 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -8.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -152.945970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.945970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.945970 (E_RNA) where: Base-Base interactions energy: -53.725 where: short stacking energy: -43.145 Base-Backbone interact. energy: -0.503 local terms energy: -98.717588 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -6.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -156.131314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.131314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.131314 (E_RNA) where: Base-Base interactions energy: -59.903 where: short stacking energy: -46.261 Base-Backbone interact. energy: -0.486 local terms energy: -95.741756 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -4.103 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: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -134.679204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.679204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.679204 (E_RNA) where: Base-Base interactions energy: -58.635 where: short stacking energy: -32.701 Base-Backbone interact. energy: 0.040 local terms energy: -76.084886 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -10.227 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: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -485.321997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.321997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.321997 (E_RNA) where: Base-Base interactions energy: -330.902 where: short stacking energy: -149.585 Base-Backbone interact. energy: -0.180 local terms energy: -154.240026 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -41.294 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: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -481.434663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.434663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.434663 (E_RNA) where: Base-Base interactions energy: -323.575 where: short stacking energy: -151.988 Base-Backbone interact. energy: -0.042 local terms energy: -157.817572 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -46.904 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: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -458.192940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.192940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.192940 (E_RNA) where: Base-Base interactions energy: -301.162 where: short stacking energy: -126.478 Base-Backbone interact. energy: -0.211 local terms energy: -156.819269 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -436.022410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.022410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.022410 (E_RNA) where: Base-Base interactions energy: -300.709 where: short stacking energy: -136.262 Base-Backbone interact. energy: -0.862 local terms energy: -134.451654 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -382.448776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.448776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.448776 (E_RNA) where: Base-Base interactions energy: -255.783 where: short stacking energy: -111.105 Base-Backbone interact. energy: -0.788 local terms energy: -125.877308 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -28.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -361.991482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.991482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.991482 (E_RNA) where: Base-Base interactions energy: -229.931 where: short stacking energy: -114.120 Base-Backbone interact. energy: -0.289 local terms energy: -131.771597 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -236.522896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.522896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.522896 (E_RNA) where: Base-Base interactions energy: -138.227 where: short stacking energy: -71.754 Base-Backbone interact. energy: -0.483 local terms energy: -97.812654 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -17.397 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: 108 Temperature: 1.250000 Total energy: -163.816856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.816856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.816856 (E_RNA) where: Base-Base interactions energy: -69.681 where: short stacking energy: -66.914 Base-Backbone interact. energy: -0.106 local terms energy: -94.030606 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -11.530 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: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -143.473706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.473706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.473706 (E_RNA) where: Base-Base interactions energy: -54.248 where: short stacking energy: -49.051 Base-Backbone interact. energy: 1.042 local terms energy: -90.268098 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -16.213 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: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -129.755887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.755887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.755887 (E_RNA) where: Base-Base interactions energy: -38.930 where: short stacking energy: -38.033 Base-Backbone interact. energy: -0.299 local terms energy: -90.526937 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -1.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -471.971087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.971087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.971087 (E_RNA) where: Base-Base interactions energy: -322.292 where: short stacking energy: -156.810 Base-Backbone interact. energy: -0.223 local terms energy: -149.456440 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -459.199335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.199335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.199335 (E_RNA) where: Base-Base interactions energy: -294.672 where: short stacking energy: -131.085 Base-Backbone interact. energy: -0.672 local terms energy: -163.855483 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -454.703785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.703785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.703785 (E_RNA) where: Base-Base interactions energy: -317.121 where: short stacking energy: -134.733 Base-Backbone interact. energy: 1.226 local terms energy: -138.808965 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -42.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -448.762588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.762588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.762588 (E_RNA) where: Base-Base interactions energy: -300.671 where: short stacking energy: -135.069 Base-Backbone interact. energy: -0.182 local terms energy: -147.909590 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -20.283 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: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -389.886664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.886664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.886664 (E_RNA) where: Base-Base interactions energy: -255.602 where: short stacking energy: -103.990 Base-Backbone interact. energy: -0.547 local terms energy: -133.738155 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -346.135855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.135855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.135855 (E_RNA) where: Base-Base interactions energy: -224.373 where: short stacking energy: -101.020 Base-Backbone interact. energy: -0.894 local terms energy: -120.869199 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -229.425147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.425147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.425147 (E_RNA) where: Base-Base interactions energy: -122.766 where: short stacking energy: -73.169 Base-Backbone interact. energy: -0.148 local terms energy: -106.511839 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -8.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -161.565516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.565516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.565516 (E_RNA) where: Base-Base interactions energy: -69.165 where: short stacking energy: -64.368 Base-Backbone interact. energy: 0.778 local terms energy: -93.177844 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -8.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -139.650910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.650910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.650910 (E_RNA) where: Base-Base interactions energy: -59.423 where: short stacking energy: -51.372 Base-Backbone interact. energy: -0.319 local terms energy: -79.909488 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -5.743 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: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -140.643080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.643080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.643080 (E_RNA) where: Base-Base interactions energy: -56.188 where: short stacking energy: -42.364 Base-Backbone interact. energy: -0.379 local terms energy: -84.075148 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -5.098 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: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -494.669014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.669014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.669014 (E_RNA) where: Base-Base interactions energy: -326.747 where: short stacking energy: -152.862 Base-Backbone interact. energy: -0.548 local terms energy: -167.373881 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -48.896 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: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -440.434978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.434978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.434978 (E_RNA) where: Base-Base interactions energy: -298.228 where: short stacking energy: -127.026 Base-Backbone interact. energy: -1.203 local terms energy: -141.004116 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -467.881485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.881485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.881485 (E_RNA) where: Base-Base interactions energy: -311.661 where: short stacking energy: -148.526 Base-Backbone interact. energy: -0.419 local terms energy: -155.801346 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -44.748 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: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -445.219909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.219909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.219909 (E_RNA) where: Base-Base interactions energy: -304.169 where: short stacking energy: -138.721 Base-Backbone interact. energy: -0.642 local terms energy: -140.408630 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -374.922461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.922461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.922461 (E_RNA) where: Base-Base interactions energy: -244.971 where: short stacking energy: -116.757 Base-Backbone interact. energy: 0.539 local terms energy: -130.491040 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -11.383 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: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -382.173906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.173906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.173906 (E_RNA) where: Base-Base interactions energy: -261.099 where: short stacking energy: -105.997 Base-Backbone interact. energy: -0.201 local terms energy: -120.874087 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -31.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -163.812457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.812457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.812457 (E_RNA) where: Base-Base interactions energy: -67.287 where: short stacking energy: -45.690 Base-Backbone interact. energy: -0.374 local terms energy: -96.152115 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: 0.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -231.450081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.450081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.450081 (E_RNA) where: Base-Base interactions energy: -135.945 where: short stacking energy: -65.507 Base-Backbone interact. energy: -0.094 local terms energy: -95.411191 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -10.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -153.809635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.809635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.809635 (E_RNA) where: Base-Base interactions energy: -61.935 where: short stacking energy: -59.547 Base-Backbone interact. energy: -0.427 local terms energy: -91.446948 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -11.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -128.525984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.525984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.525984 (E_RNA) where: Base-Base interactions energy: -49.623 where: short stacking energy: -42.988 Base-Backbone interact. energy: -1.320 local terms energy: -77.583198 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -471.010438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.010438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.010438 (E_RNA) where: Base-Base interactions energy: -320.299 where: short stacking energy: -142.722 Base-Backbone interact. energy: -0.754 local terms energy: -149.957370 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -467.720720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.720720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.720720 (E_RNA) where: Base-Base interactions energy: -315.415 where: short stacking energy: -147.261 Base-Backbone interact. energy: -0.010 local terms energy: -152.295233 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -443.415755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.415755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.415755 (E_RNA) where: Base-Base interactions energy: -303.039 where: short stacking energy: -127.375 Base-Backbone interact. energy: -0.453 local terms energy: -139.923967 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -38.750 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: 111 Temperature: 1.050000 Total energy: -462.932333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.932333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.932333 (E_RNA) where: Base-Base interactions energy: -312.888 where: short stacking energy: -144.358 Base-Backbone interact. energy: -0.069 local terms energy: -149.975428 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -339.737074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.737074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.737074 (E_RNA) where: Base-Base interactions energy: -222.587 where: short stacking energy: -107.176 Base-Backbone interact. energy: -0.202 local terms energy: -116.948061 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -24.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -380.742614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.742614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.742614 (E_RNA) where: Base-Base interactions energy: -243.554 where: short stacking energy: -96.980 Base-Backbone interact. energy: -0.442 local terms energy: -136.746156 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -32.688 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: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -167.463663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.463663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.463663 (E_RNA) where: Base-Base interactions energy: -70.624 where: short stacking energy: -68.947 Base-Backbone interact. energy: -0.124 local terms energy: -96.715523 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -9.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -206.693370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.693370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.693370 (E_RNA) where: Base-Base interactions energy: -116.875 where: short stacking energy: -66.062 Base-Backbone interact. energy: 0.480 local terms energy: -90.298424 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -144.528498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.528498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.528498 (E_RNA) where: Base-Base interactions energy: -46.093 where: short stacking energy: -41.800 Base-Backbone interact. energy: -1.000 local terms energy: -97.435491 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -6.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -144.819792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.819792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.819792 (E_RNA) where: Base-Base interactions energy: -67.831 where: short stacking energy: -66.305 Base-Backbone interact. energy: 1.092 local terms energy: -78.080344 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -4.717 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: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -470.090315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.090315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.090315 (E_RNA) where: Base-Base interactions energy: -313.311 where: short stacking energy: -145.804 Base-Backbone interact. energy: -1.351 local terms energy: -155.427745 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -473.042545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.042545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.042545 (E_RNA) where: Base-Base interactions energy: -320.694 where: short stacking energy: -154.068 Base-Backbone interact. energy: -0.575 local terms energy: -151.773639 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -448.351525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.351525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.351525 (E_RNA) where: Base-Base interactions energy: -305.310 where: short stacking energy: -136.500 Base-Backbone interact. energy: -0.365 local terms energy: -142.676646 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -41.614 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: 112 Temperature: 1.050000 Total energy: -427.771365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.771365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.771365 (E_RNA) where: Base-Base interactions energy: -287.616 where: short stacking energy: -124.233 Base-Backbone interact. energy: -0.291 local terms energy: -139.864948 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -397.383272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.383272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.383272 (E_RNA) where: Base-Base interactions energy: -261.789 where: short stacking energy: -108.982 Base-Backbone interact. energy: 1.685 local terms energy: -137.280012 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -33.792 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: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -357.106178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.106178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.106178 (E_RNA) where: Base-Base interactions energy: -227.783 where: short stacking energy: -100.324 Base-Backbone interact. energy: -1.745 local terms energy: -127.578461 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -27.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -248.547351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.547351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.547351 (E_RNA) where: Base-Base interactions energy: -137.693 where: short stacking energy: -70.813 Base-Backbone interact. energy: -0.786 local terms energy: -110.067626 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -14.204 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: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -146.339790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.339790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.339790 (E_RNA) where: Base-Base interactions energy: -48.675 where: short stacking energy: -47.144 Base-Backbone interact. energy: 0.910 local terms energy: -98.574619 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -7.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -169.558922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.558922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.558922 (E_RNA) where: Base-Base interactions energy: -79.890 where: short stacking energy: -34.669 Base-Backbone interact. energy: -1.977 local terms energy: -87.691934 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: 5.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -129.782622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.782622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.782622 (E_RNA) where: Base-Base interactions energy: -50.848 where: short stacking energy: -47.936 Base-Backbone interact. energy: 1.058 local terms energy: -79.993330 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: 5.580 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: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -487.304555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.304555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.304555 (E_RNA) where: Base-Base interactions energy: -327.460 where: short stacking energy: -148.938 Base-Backbone interact. energy: -1.171 local terms energy: -158.673823 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -45.554 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: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -460.087551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.087551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.087551 (E_RNA) where: Base-Base interactions energy: -311.991 where: short stacking energy: -135.167 Base-Backbone interact. energy: -0.236 local terms energy: -147.860777 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -19.359 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: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -456.046836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.046836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.046836 (E_RNA) where: Base-Base interactions energy: -309.761 where: short stacking energy: -142.215 Base-Backbone interact. energy: -1.028 local terms energy: -145.257324 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -43.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -425.957019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.957019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.957019 (E_RNA) where: Base-Base interactions energy: -288.332 where: short stacking energy: -113.373 Base-Backbone interact. energy: -0.374 local terms energy: -137.251387 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -36.093 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: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -393.610591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.610591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.610591 (E_RNA) where: Base-Base interactions energy: -265.194 where: short stacking energy: -121.266 Base-Backbone interact. energy: -0.545 local terms energy: -127.872401 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -357.211272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.211272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.211272 (E_RNA) where: Base-Base interactions energy: -228.277 where: short stacking energy: -104.637 Base-Backbone interact. energy: -0.003 local terms energy: -128.930879 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -30.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -266.353338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.353338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.353338 (E_RNA) where: Base-Base interactions energy: -171.013 where: short stacking energy: -82.577 Base-Backbone interact. energy: -0.853 local terms energy: -94.487426 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -13.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -162.829501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.829501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.829501 (E_RNA) where: Base-Base interactions energy: -73.194 where: short stacking energy: -65.379 Base-Backbone interact. energy: -0.421 local terms energy: -89.214261 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -7.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -142.001406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.001406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.001406 (E_RNA) where: Base-Base interactions energy: -61.958 where: short stacking energy: -45.733 Base-Backbone interact. energy: -0.339 local terms energy: -79.704302 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -7.262 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: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -145.463253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.463253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.463253 (E_RNA) where: Base-Base interactions energy: -60.885 where: short stacking energy: -50.987 Base-Backbone interact. energy: -0.442 local terms energy: -84.136312 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -4.199 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: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -477.616735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.616735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.616735 (E_RNA) where: Base-Base interactions energy: -327.469 where: short stacking energy: -156.599 Base-Backbone interact. energy: -0.002 local terms energy: -150.146171 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -44.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -457.621238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.621238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.621238 (E_RNA) where: Base-Base interactions energy: -308.876 where: short stacking energy: -141.526 Base-Backbone interact. energy: -0.864 local terms energy: -147.881338 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -38.470 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: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -463.868464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.868464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.868464 (E_RNA) where: Base-Base interactions energy: -309.830 where: short stacking energy: -147.236 Base-Backbone interact. energy: -0.575 local terms energy: -153.463288 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -424.585068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.585068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.585068 (E_RNA) where: Base-Base interactions energy: -292.021 where: short stacking energy: -122.133 Base-Backbone interact. energy: -0.153 local terms energy: -132.410508 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -20.071 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: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -386.648444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.648444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.648444 (E_RNA) where: Base-Base interactions energy: -270.783 where: short stacking energy: -115.037 Base-Backbone interact. energy: -0.283 local terms energy: -115.583207 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -23.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -336.120554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.120554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.120554 (E_RNA) where: Base-Base interactions energy: -213.357 where: short stacking energy: -105.763 Base-Backbone interact. energy: -0.163 local terms energy: -122.600894 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -23.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -271.589972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.589972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.589972 (E_RNA) where: Base-Base interactions energy: -172.589 where: short stacking energy: -84.664 Base-Backbone interact. energy: -0.201 local terms energy: -98.799155 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -20.287 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: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -173.183025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.183025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.183025 (E_RNA) where: Base-Base interactions energy: -74.469 where: short stacking energy: -43.814 Base-Backbone interact. energy: -0.719 local terms energy: -97.995641 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -4.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -143.681020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.681020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.681020 (E_RNA) where: Base-Base interactions energy: -61.776 where: short stacking energy: -47.598 Base-Backbone interact. energy: 0.628 local terms energy: -82.533186 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -5.829 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: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -134.751966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.751966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.751966 (E_RNA) where: Base-Base interactions energy: -46.863 where: short stacking energy: -43.851 Base-Backbone interact. energy: 0.392 local terms energy: -88.280932 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -6.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -488.655668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.655668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.655668 (E_RNA) where: Base-Base interactions energy: -327.376 where: short stacking energy: -156.940 Base-Backbone interact. energy: -0.013 local terms energy: -161.266801 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -49.156 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: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -475.436409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.436409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.436409 (E_RNA) where: Base-Base interactions energy: -320.879 where: short stacking energy: -134.571 Base-Backbone interact. energy: -0.727 local terms energy: -153.830537 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -40.771 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: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -453.506471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.506471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.506471 (E_RNA) where: Base-Base interactions energy: -307.841 where: short stacking energy: -145.081 Base-Backbone interact. energy: -0.106 local terms energy: -145.559563 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -39.060 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: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -421.977230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.977230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.977230 (E_RNA) where: Base-Base interactions energy: -291.779 where: short stacking energy: -129.217 Base-Backbone interact. energy: -0.806 local terms energy: -129.392061 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -35.591 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: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -391.654916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.654916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.654916 (E_RNA) where: Base-Base interactions energy: -266.149 where: short stacking energy: -96.184 Base-Backbone interact. energy: -0.832 local terms energy: -124.674309 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -21.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -360.537864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.537864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.537864 (E_RNA) where: Base-Base interactions energy: -231.922 where: short stacking energy: -100.454 Base-Backbone interact. energy: -0.123 local terms energy: -128.492364 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -236.940746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.940746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.940746 (E_RNA) where: Base-Base interactions energy: -121.789 where: short stacking energy: -73.230 Base-Backbone interact. energy: -0.096 local terms energy: -115.056106 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -23.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -168.293815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.293815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.293815 (E_RNA) where: Base-Base interactions energy: -71.474 where: short stacking energy: -53.600 Base-Backbone interact. energy: -0.444 local terms energy: -96.375728 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -9.259 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: 115 Temperature: 1.300000 Total energy: -137.791520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.791520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.791520 (E_RNA) where: Base-Base interactions energy: -62.028 where: short stacking energy: -44.111 Base-Backbone interact. energy: -0.866 local terms energy: -74.897451 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -2.142 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: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -150.886666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.886666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.886666 (E_RNA) where: Base-Base interactions energy: -76.065 where: short stacking energy: -41.774 Base-Backbone interact. energy: -0.292 local terms energy: -74.529617 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -15.680 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: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -483.694095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.694095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.694095 (E_RNA) where: Base-Base interactions energy: -333.981 where: short stacking energy: -144.728 Base-Backbone interact. energy: -0.259 local terms energy: -149.453804 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -467.093370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.093370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.093370 (E_RNA) where: Base-Base interactions energy: -310.123 where: short stacking energy: -142.188 Base-Backbone interact. energy: -1.180 local terms energy: -155.790343 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -459.606236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.606236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.606236 (E_RNA) where: Base-Base interactions energy: -307.819 where: short stacking energy: -146.196 Base-Backbone interact. energy: -0.356 local terms energy: -151.430929 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -427.108900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.108900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.108900 (E_RNA) where: Base-Base interactions energy: -286.770 where: short stacking energy: -122.770 Base-Backbone interact. energy: -1.624 local terms energy: -138.714993 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -37.168 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: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -387.918674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.918674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.918674 (E_RNA) where: Base-Base interactions energy: -262.123 where: short stacking energy: -105.372 Base-Backbone interact. energy: -0.043 local terms energy: -125.752923 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -348.114546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.114546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.114546 (E_RNA) where: Base-Base interactions energy: -213.087 where: short stacking energy: -99.806 Base-Backbone interact. energy: -1.508 local terms energy: -133.519619 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -26.640 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: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -249.246126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.246126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.246126 (E_RNA) where: Base-Base interactions energy: -150.916 where: short stacking energy: -78.892 Base-Backbone interact. energy: -0.112 local terms energy: -98.217935 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -11.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -152.151492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.151492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.151492 (E_RNA) where: Base-Base interactions energy: -46.989 where: short stacking energy: -43.261 Base-Backbone interact. energy: -0.028 local terms energy: -105.134798 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -1.770 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: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -146.546767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.546767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.546767 (E_RNA) where: Base-Base interactions energy: -57.685 where: short stacking energy: -47.894 Base-Backbone interact. energy: -0.441 local terms energy: -88.420979 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: 4.428 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: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -126.380129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.380129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.380129 (E_RNA) where: Base-Base interactions energy: -44.113 where: short stacking energy: -26.864 Base-Backbone interact. energy: -0.591 local terms energy: -81.675987 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: 1.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -493.583929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.583929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.583929 (E_RNA) where: Base-Base interactions energy: -337.886 where: short stacking energy: -142.815 Base-Backbone interact. energy: -0.204 local terms energy: -155.493399 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -472.105451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.105451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.105451 (E_RNA) where: Base-Base interactions energy: -312.261 where: short stacking energy: -149.243 Base-Backbone interact. energy: -0.000 local terms energy: -159.843745 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -45.250 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: 117 Temperature: 1.000000 Total energy: -461.012245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.012245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.012245 (E_RNA) where: Base-Base interactions energy: -315.101 where: short stacking energy: -147.832 Base-Backbone interact. energy: -0.020 local terms energy: -145.892086 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -385.642871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.642871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.642871 (E_RNA) where: Base-Base interactions energy: -251.310 where: short stacking energy: -115.736 Base-Backbone interact. energy: -1.039 local terms energy: -133.294447 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -28.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -420.649873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.649873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.649873 (E_RNA) where: Base-Base interactions energy: -278.380 where: short stacking energy: -117.000 Base-Backbone interact. energy: -0.263 local terms energy: -142.007220 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -38.535 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: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -343.660579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.660579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.660579 (E_RNA) where: Base-Base interactions energy: -212.875 where: short stacking energy: -96.271 Base-Backbone interact. energy: -0.132 local terms energy: -130.653442 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -18.400 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: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -227.243388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.243388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.243388 (E_RNA) where: Base-Base interactions energy: -123.454 where: short stacking energy: -70.503 Base-Backbone interact. energy: -0.259 local terms energy: -103.530068 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -14.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -169.080058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.080058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.080058 (E_RNA) where: Base-Base interactions energy: -87.951 where: short stacking energy: -57.589 Base-Backbone interact. energy: 1.364 local terms energy: -82.493018 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -4.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -141.409286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.409286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.409286 (E_RNA) where: Base-Base interactions energy: -57.762 where: short stacking energy: -40.685 Base-Backbone interact. energy: -0.126 local terms energy: -83.521352 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -125.241981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.241981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.241981 (E_RNA) where: Base-Base interactions energy: -42.541 where: short stacking energy: -36.956 Base-Backbone interact. energy: 2.357 local terms energy: -85.058335 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: 0.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -481.886264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.886264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.886264 (E_RNA) where: Base-Base interactions energy: -318.563 where: short stacking energy: -148.797 Base-Backbone interact. energy: -0.416 local terms energy: -162.907009 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -46.029 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: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -491.588113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.588113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.588113 (E_RNA) where: Base-Base interactions energy: -335.230 where: short stacking energy: -139.434 Base-Backbone interact. energy: -0.430 local terms energy: -155.928673 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -386.632644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.632644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.632644 (E_RNA) where: Base-Base interactions energy: -270.459 where: short stacking energy: -124.231 Base-Backbone interact. energy: -0.246 local terms energy: -115.927083 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -30.410 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: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -456.690461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.690461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.690461 (E_RNA) where: Base-Base interactions energy: -302.228 where: short stacking energy: -131.589 Base-Backbone interact. energy: 0.260 local terms energy: -154.723134 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -46.285 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: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -399.320102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.320102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.320102 (E_RNA) where: Base-Base interactions energy: -252.715 where: short stacking energy: -104.040 Base-Backbone interact. energy: -1.496 local terms energy: -145.109850 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -34.857 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: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -349.993994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.993994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.993994 (E_RNA) where: Base-Base interactions energy: -233.998 where: short stacking energy: -107.484 Base-Backbone interact. energy: -2.249 local terms energy: -113.747508 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -27.503 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: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -217.105283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.105283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.105283 (E_RNA) where: Base-Base interactions energy: -125.217 where: short stacking energy: -58.776 Base-Backbone interact. energy: -0.967 local terms energy: -90.921594 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -10.630 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: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -202.905090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.905090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.905090 (E_RNA) where: Base-Base interactions energy: -112.916 where: short stacking energy: -63.962 Base-Backbone interact. energy: -0.236 local terms energy: -89.753095 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -9.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -150.765598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.765598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.765598 (E_RNA) where: Base-Base interactions energy: -62.992 where: short stacking energy: -60.994 Base-Backbone interact. energy: -0.764 local terms energy: -87.008977 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -3.104 tors. eta vs tors. theta energy: -5.018 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: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -143.029389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.029389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.029389 (E_RNA) where: Base-Base interactions energy: -62.581 where: short stacking energy: -44.672 Base-Backbone interact. energy: 0.068 local terms energy: -80.516468 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: 0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -475.929569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.929569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.929569 (E_RNA) where: Base-Base interactions energy: -321.515 where: short stacking energy: -151.508 Base-Backbone interact. energy: -0.188 local terms energy: -154.227176 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -487.791774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.791774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.791774 (E_RNA) where: Base-Base interactions energy: -324.586 where: short stacking energy: -138.052 Base-Backbone interact. energy: -0.526 local terms energy: -162.679014 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -418.039437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.039437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.039437 (E_RNA) where: Base-Base interactions energy: -283.223 where: short stacking energy: -123.935 Base-Backbone interact. energy: -0.203 local terms energy: -134.614018 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -19.942 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: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -460.382296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.382296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.382296 (E_RNA) where: Base-Base interactions energy: -311.006 where: short stacking energy: -145.400 Base-Backbone interact. energy: -0.078 local terms energy: -149.298690 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -43.162 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: 119 Temperature: 1.100000 Total energy: -399.483187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.483187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.483187 (E_RNA) where: Base-Base interactions energy: -267.796 where: short stacking energy: -125.199 Base-Backbone interact. energy: -0.314 local terms energy: -131.372805 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -33.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -381.668286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.668286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.668286 (E_RNA) where: Base-Base interactions energy: -260.974 where: short stacking energy: -103.133 Base-Backbone interact. energy: -0.488 local terms energy: -120.206040 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -25.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -210.723677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.723677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.723677 (E_RNA) where: Base-Base interactions energy: -119.479 where: short stacking energy: -74.880 Base-Backbone interact. energy: -0.228 local terms energy: -91.016625 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -12.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -191.620187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.620187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.620187 (E_RNA) where: Base-Base interactions energy: -104.508 where: short stacking energy: -51.270 Base-Backbone interact. energy: -0.271 local terms energy: -86.840632 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -7.641 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: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -157.903471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.903471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.903471 (E_RNA) where: Base-Base interactions energy: -74.249 where: short stacking energy: -41.384 Base-Backbone interact. energy: 3.553 local terms energy: -87.207995 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: 1.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -139.278544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.278544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.278544 (E_RNA) where: Base-Base interactions energy: -69.260 where: short stacking energy: -41.666 Base-Backbone interact. energy: -1.780 local terms energy: -68.238398 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: 0.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -481.206071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.206071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.206071 (E_RNA) where: Base-Base interactions energy: -332.059 where: short stacking energy: -136.062 Base-Backbone interact. energy: -0.134 local terms energy: -149.012972 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -470.041552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.041552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.041552 (E_RNA) where: Base-Base interactions energy: -318.005 where: short stacking energy: -150.610 Base-Backbone interact. energy: -0.004 local terms energy: -152.032872 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -47.618 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: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -455.118568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.118568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.118568 (E_RNA) where: Base-Base interactions energy: -311.484 where: short stacking energy: -145.308 Base-Backbone interact. energy: -0.298 local terms energy: -143.336690 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -47.176 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: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -405.005874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.005874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.005874 (E_RNA) where: Base-Base interactions energy: -265.035 where: short stacking energy: -124.340 Base-Backbone interact. energy: -0.116 local terms energy: -139.855210 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -17.102 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: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -388.795749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.795749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.795749 (E_RNA) where: Base-Base interactions energy: -263.421 where: short stacking energy: -117.788 Base-Backbone interact. energy: -0.240 local terms energy: -125.134480 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -18.506 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: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -404.551997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.551997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.551997 (E_RNA) where: Base-Base interactions energy: -287.295 where: short stacking energy: -121.409 Base-Backbone interact. energy: 1.576 local terms energy: -118.833061 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -279.513573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.513573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.513573 (E_RNA) where: Base-Base interactions energy: -187.825 where: short stacking energy: -80.743 Base-Backbone interact. energy: 0.921 local terms energy: -92.608790 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -9.644 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: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -145.204424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.204424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.204424 (E_RNA) where: Base-Base interactions energy: -58.549 where: short stacking energy: -44.276 Base-Backbone interact. energy: -0.283 local terms energy: -86.372156 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: 4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -141.677074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.677074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.677074 (E_RNA) where: Base-Base interactions energy: -54.933 where: short stacking energy: -36.218 Base-Backbone interact. energy: -0.236 local terms energy: -86.507885 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -0.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -146.649002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.649002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.649002 (E_RNA) where: Base-Base interactions energy: -67.552 where: short stacking energy: -38.882 Base-Backbone interact. energy: -0.871 local terms energy: -78.226000 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -4.135 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: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -493.416904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.416904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.416904 (E_RNA) where: Base-Base interactions energy: -340.281 where: short stacking energy: -141.861 Base-Backbone interact. energy: -0.622 local terms energy: -152.514028 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -482.096585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.096585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.096585 (E_RNA) where: Base-Base interactions energy: -326.747 where: short stacking energy: -154.079 Base-Backbone interact. energy: -0.628 local terms energy: -154.721023 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -456.085175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.085175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.085175 (E_RNA) where: Base-Base interactions energy: -316.301 where: short stacking energy: -143.781 Base-Backbone interact. energy: -0.044 local terms energy: -139.740858 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -19.573 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: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -397.103491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.103491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.103491 (E_RNA) where: Base-Base interactions energy: -258.112 where: short stacking energy: -113.494 Base-Backbone interact. energy: -0.063 local terms energy: -138.927618 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -34.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -389.490084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.490084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.490084 (E_RNA) where: Base-Base interactions energy: -263.705 where: short stacking energy: -118.281 Base-Backbone interact. energy: -0.518 local terms energy: -125.267529 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -31.322 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: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -392.861529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.861529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.861529 (E_RNA) where: Base-Base interactions energy: -274.512 where: short stacking energy: -113.237 Base-Backbone interact. energy: -0.101 local terms energy: -118.248874 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -30.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -282.243678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.243678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.243678 (E_RNA) where: Base-Base interactions energy: -184.807 where: short stacking energy: -86.367 Base-Backbone interact. energy: -0.380 local terms energy: -97.056796 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -13.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -174.711748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.711748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.711748 (E_RNA) where: Base-Base interactions energy: -76.835 where: short stacking energy: -43.858 Base-Backbone interact. energy: -0.176 local terms energy: -97.700236 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -10.764 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: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -159.785182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.785182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.785182 (E_RNA) where: Base-Base interactions energy: -64.493 where: short stacking energy: -44.205 Base-Backbone interact. energy: -0.162 local terms energy: -95.130081 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -4.492 tors. eta vs tors. theta energy: -5.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -131.567343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.567343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.567343 (E_RNA) where: Base-Base interactions energy: -45.638 where: short stacking energy: -45.638 Base-Backbone interact. energy: -0.233 local terms energy: -85.696097 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -4.117 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: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -476.507571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.507571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.507571 (E_RNA) where: Base-Base interactions energy: -324.416 where: short stacking energy: -127.400 Base-Backbone interact. energy: -0.307 local terms energy: -151.784184 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -468.677261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.677261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.677261 (E_RNA) where: Base-Base interactions energy: -303.906 where: short stacking energy: -136.996 Base-Backbone interact. energy: -0.001 local terms energy: -164.770221 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -47.947 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: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -456.262010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.262010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.262010 (E_RNA) where: Base-Base interactions energy: -307.269 where: short stacking energy: -135.404 Base-Backbone interact. energy: -0.951 local terms energy: -148.041879 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -403.168902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.168902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.168902 (E_RNA) where: Base-Base interactions energy: -259.511 where: short stacking energy: -109.870 Base-Backbone interact. energy: -0.331 local terms energy: -143.327125 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -393.175085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.175085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.175085 (E_RNA) where: Base-Base interactions energy: -245.586 where: short stacking energy: -121.982 Base-Backbone interact. energy: -0.021 local terms energy: -147.568235 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -16.506 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: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -405.740526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.740526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.740526 (E_RNA) where: Base-Base interactions energy: -278.405 where: short stacking energy: -108.582 Base-Backbone interact. energy: -0.390 local terms energy: -126.945831 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -27.846 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: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -220.831874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.831874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.831874 (E_RNA) where: Base-Base interactions energy: -116.044 where: short stacking energy: -62.701 Base-Backbone interact. energy: 2.459 local terms energy: -107.246846 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -167.970316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.970316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.970316 (E_RNA) where: Base-Base interactions energy: -77.704 where: short stacking energy: -66.746 Base-Backbone interact. energy: 0.988 local terms energy: -91.253973 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -13.779 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: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -153.983095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.983095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.983095 (E_RNA) where: Base-Base interactions energy: -56.126 where: short stacking energy: -25.639 Base-Backbone interact. energy: -2.831 local terms energy: -95.026454 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: 1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -132.403175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.403175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.403175 (E_RNA) where: Base-Base interactions energy: -43.540 where: short stacking energy: -45.640 Base-Backbone interact. energy: -0.287 local terms energy: -88.575814 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: 0.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -474.849060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.849060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.849060 (E_RNA) where: Base-Base interactions energy: -319.985 where: short stacking energy: -142.778 Base-Backbone interact. energy: -0.510 local terms energy: -154.354471 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -477.985248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.985248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.985248 (E_RNA) where: Base-Base interactions energy: -337.163 where: short stacking energy: -150.204 Base-Backbone interact. energy: -0.189 local terms energy: -140.633260 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -448.171073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.171073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.171073 (E_RNA) where: Base-Base interactions energy: -293.940 where: short stacking energy: -137.621 Base-Backbone interact. energy: -0.171 local terms energy: -154.060707 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -41.993 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: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -403.338156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.338156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.338156 (E_RNA) where: Base-Base interactions energy: -259.563 where: short stacking energy: -115.545 Base-Backbone interact. energy: -0.040 local terms energy: -143.735916 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -388.120670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.120670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.120670 (E_RNA) where: Base-Base interactions energy: -255.447 where: short stacking energy: -123.058 Base-Backbone interact. energy: 0.981 local terms energy: -133.654837 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -393.993190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.993190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.993190 (E_RNA) where: Base-Base interactions energy: -278.503 where: short stacking energy: -113.113 Base-Backbone interact. energy: -0.161 local terms energy: -115.328519 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -33.437 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: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -238.959178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.959178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.959178 (E_RNA) where: Base-Base interactions energy: -131.268 where: short stacking energy: -80.166 Base-Backbone interact. energy: -0.929 local terms energy: -106.762297 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -19.022 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: 123 Temperature: 1.250000 Total energy: -146.346238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.346238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.346238 (E_RNA) where: Base-Base interactions energy: -49.021 where: short stacking energy: -47.157 Base-Backbone interact. energy: -0.743 local terms energy: -96.582247 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -0.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -155.928387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.928387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.928387 (E_RNA) where: Base-Base interactions energy: -68.168 where: short stacking energy: -57.624 Base-Backbone interact. energy: 0.074 local terms energy: -87.834114 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -9.748 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: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -132.464421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.464421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.464421 (E_RNA) where: Base-Base interactions energy: -52.531 where: short stacking energy: -50.170 Base-Backbone interact. energy: 5.002 local terms energy: -84.935302 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -15.620 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: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -484.098115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.098115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.098115 (E_RNA) where: Base-Base interactions energy: -326.934 where: short stacking energy: -128.528 Base-Backbone interact. energy: -0.206 local terms energy: -156.958620 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -38.812 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: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -454.865722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.865722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.865722 (E_RNA) where: Base-Base interactions energy: -307.588 where: short stacking energy: -137.193 Base-Backbone interact. energy: -0.040 local terms energy: -147.237853 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -456.213086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.213086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.213086 (E_RNA) where: Base-Base interactions energy: -301.503 where: short stacking energy: -135.096 Base-Backbone interact. energy: -0.059 local terms energy: -154.650641 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -22.766 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: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -407.547207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.547207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.547207 (E_RNA) where: Base-Base interactions energy: -264.812 where: short stacking energy: -124.129 Base-Backbone interact. energy: -0.123 local terms energy: -142.612877 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -36.760 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: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -391.535477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.535477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.535477 (E_RNA) where: Base-Base interactions energy: -256.056 where: short stacking energy: -116.228 Base-Backbone interact. energy: -1.421 local terms energy: -134.057633 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -36.677 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: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -377.305930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.305930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.305930 (E_RNA) where: Base-Base interactions energy: -255.166 where: short stacking energy: -102.993 Base-Backbone interact. energy: -0.068 local terms energy: -122.072763 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -24.952 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: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -251.129233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.129233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.129233 (E_RNA) where: Base-Base interactions energy: -140.453 where: short stacking energy: -79.384 Base-Backbone interact. energy: -1.809 local terms energy: -108.867817 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -16.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -187.064304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.064304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.064304 (E_RNA) where: Base-Base interactions energy: -86.308 where: short stacking energy: -44.859 Base-Backbone interact. energy: -0.299 local terms energy: -100.457010 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -2.173 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: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -143.523130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.523130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.523130 (E_RNA) where: Base-Base interactions energy: -56.854 where: short stacking energy: -56.410 Base-Backbone interact. energy: -0.318 local terms energy: -86.351601 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -10.631 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: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -133.386071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.386071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.386071 (E_RNA) where: Base-Base interactions energy: -65.468 where: short stacking energy: -48.916 Base-Backbone interact. energy: 1.867 local terms energy: -69.784651 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -1.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -487.905550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.905550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.905550 (E_RNA) where: Base-Base interactions energy: -339.455 where: short stacking energy: -146.111 Base-Backbone interact. energy: -0.352 local terms energy: -148.098380 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -18.983 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: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -467.893494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.893494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.893494 (E_RNA) where: Base-Base interactions energy: -312.441 where: short stacking energy: -145.923 Base-Backbone interact. energy: -0.608 local terms energy: -154.844430 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -454.809818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.809818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.809818 (E_RNA) where: Base-Base interactions energy: -304.129 where: short stacking energy: -132.816 Base-Backbone interact. energy: -0.018 local terms energy: -150.663291 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -407.596945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.596945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.596945 (E_RNA) where: Base-Base interactions energy: -275.534 where: short stacking energy: -122.480 Base-Backbone interact. energy: -0.224 local terms energy: -131.838368 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -397.325857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.325857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.325857 (E_RNA) where: Base-Base interactions energy: -253.559 where: short stacking energy: -106.925 Base-Backbone interact. energy: 0.540 local terms energy: -144.306996 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -393.994793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.994793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.994793 (E_RNA) where: Base-Base interactions energy: -260.732 where: short stacking energy: -103.730 Base-Backbone interact. energy: -1.326 local terms energy: -131.936650 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -31.647 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: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -218.048515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.048515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.048515 (E_RNA) where: Base-Base interactions energy: -118.373 where: short stacking energy: -77.164 Base-Backbone interact. energy: -0.253 local terms energy: -99.422701 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -7.961 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: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -213.168509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.168509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.168509 (E_RNA) where: Base-Base interactions energy: -109.102 where: short stacking energy: -49.426 Base-Backbone interact. energy: -0.414 local terms energy: -103.652875 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -12.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -150.563095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.563095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.563095 (E_RNA) where: Base-Base interactions energy: -58.251 where: short stacking energy: -58.251 Base-Backbone interact. energy: -0.043 local terms energy: -92.269033 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -8.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -142.055910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.055910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.055910 (E_RNA) where: Base-Base interactions energy: -52.986 where: short stacking energy: -35.189 Base-Backbone interact. energy: -0.685 local terms energy: -88.384816 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: 1.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -474.747487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.747487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.747487 (E_RNA) where: Base-Base interactions energy: -325.813 where: short stacking energy: -136.301 Base-Backbone interact. energy: -0.421 local terms energy: -148.514286 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -469.056167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.056167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.056167 (E_RNA) where: Base-Base interactions energy: -309.010 where: short stacking energy: -144.510 Base-Backbone interact. energy: -0.045 local terms energy: -160.001395 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -441.689651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.689651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.689651 (E_RNA) where: Base-Base interactions energy: -307.260 where: short stacking energy: -131.795 Base-Backbone interact. energy: 1.770 local terms energy: -136.199419 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -32.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -412.185162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.185162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.185162 (E_RNA) where: Base-Base interactions energy: -274.965 where: short stacking energy: -128.156 Base-Backbone interact. energy: -0.070 local terms energy: -137.149642 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -414.911790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.911790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.911790 (E_RNA) where: Base-Base interactions energy: -285.110 where: short stacking energy: -115.031 Base-Backbone interact. energy: -1.371 local terms energy: -128.430858 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -28.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -388.491162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.491162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.491162 (E_RNA) where: Base-Base interactions energy: -263.115 where: short stacking energy: -110.437 Base-Backbone interact. energy: -0.749 local terms energy: -124.627301 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -249.620297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.620297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.620297 (E_RNA) where: Base-Base interactions energy: -154.519 where: short stacking energy: -70.792 Base-Backbone interact. energy: 0.535 local terms energy: -95.635508 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -16.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -183.213588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.213588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.213588 (E_RNA) where: Base-Base interactions energy: -98.852 where: short stacking energy: -52.180 Base-Backbone interact. energy: -2.353 local terms energy: -82.009105 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -13.625 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: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -231.353025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.353025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.353025 (E_RNA) where: Base-Base interactions energy: -124.990 where: short stacking energy: -54.406 Base-Backbone interact. energy: -0.724 local terms energy: -105.639344 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -11.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -131.306720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.306720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.306720 (E_RNA) where: Base-Base interactions energy: -55.964 where: short stacking energy: -52.495 Base-Backbone interact. energy: -0.112 local terms energy: -75.231324 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -5.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -472.248154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.248154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.248154 (E_RNA) where: Base-Base interactions energy: -325.819 where: short stacking energy: -138.539 Base-Backbone interact. energy: -0.335 local terms energy: -146.094324 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -33.441 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: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -458.276546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.276546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.276546 (E_RNA) where: Base-Base interactions energy: -301.207 where: short stacking energy: -140.399 Base-Backbone interact. energy: -0.157 local terms energy: -156.912553 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -45.459 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: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -453.569576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.569576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.569576 (E_RNA) where: Base-Base interactions energy: -303.096 where: short stacking energy: -139.184 Base-Backbone interact. energy: -0.006 local terms energy: -150.467165 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -424.454628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.454628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.454628 (E_RNA) where: Base-Base interactions energy: -288.995 where: short stacking energy: -124.843 Base-Backbone interact. energy: -0.685 local terms energy: -134.774674 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -16.951 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: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -395.694886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.694886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.694886 (E_RNA) where: Base-Base interactions energy: -260.009 where: short stacking energy: -116.789 Base-Backbone interact. energy: -1.078 local terms energy: -134.608502 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -388.280615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.280615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.280615 (E_RNA) where: Base-Base interactions energy: -277.310 where: short stacking energy: -115.198 Base-Backbone interact. energy: -1.209 local terms energy: -109.761253 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -31.030 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: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -299.177441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.177441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.177441 (E_RNA) where: Base-Base interactions energy: -198.080 where: short stacking energy: -84.710 Base-Backbone interact. energy: -1.243 local terms energy: -99.854610 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -9.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -201.805793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.805793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.805793 (E_RNA) where: Base-Base interactions energy: -106.484 where: short stacking energy: -61.656 Base-Backbone interact. energy: -0.334 local terms energy: -94.987533 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -169.676128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.676128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.676128 (E_RNA) where: Base-Base interactions energy: -91.829 where: short stacking energy: -60.636 Base-Backbone interact. energy: -0.310 local terms energy: -77.536723 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -7.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -164.821844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.821844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.821844 (E_RNA) where: Base-Base interactions energy: -59.450 where: short stacking energy: -48.407 Base-Backbone interact. energy: -0.460 local terms energy: -104.911771 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -10.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -483.287088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.287088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.287088 (E_RNA) where: Base-Base interactions energy: -338.177 where: short stacking energy: -143.039 Base-Backbone interact. energy: -0.342 local terms energy: -144.767285 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -456.901936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.901936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.901936 (E_RNA) where: Base-Base interactions energy: -303.501 where: short stacking energy: -141.512 Base-Backbone interact. energy: -0.084 local terms energy: -153.316691 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -469.804862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.804862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.804862 (E_RNA) where: Base-Base interactions energy: -314.165 where: short stacking energy: -137.693 Base-Backbone interact. energy: -0.466 local terms energy: -155.174197 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -425.608323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.608323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.608323 (E_RNA) where: Base-Base interactions energy: -292.851 where: short stacking energy: -121.763 Base-Backbone interact. energy: 3.131 local terms energy: -135.887836 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -31.504 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: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -391.731727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.731727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.731727 (E_RNA) where: Base-Base interactions energy: -271.825 where: short stacking energy: -114.156 Base-Backbone interact. energy: -0.044 local terms energy: -119.863444 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -18.841 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: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -391.122767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.122767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.122767 (E_RNA) where: Base-Base interactions energy: -274.544 where: short stacking energy: -125.333 Base-Backbone interact. energy: -0.328 local terms energy: -116.251040 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -250.989143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.989143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.989143 (E_RNA) where: Base-Base interactions energy: -134.890 where: short stacking energy: -82.011 Base-Backbone interact. energy: 0.251 local terms energy: -116.350231 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -20.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -265.456226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.456226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.456226 (E_RNA) where: Base-Base interactions energy: -166.571 where: short stacking energy: -68.788 Base-Backbone interact. energy: 3.229 local terms energy: -102.113841 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -7.594 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: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -146.400394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.400394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.400394 (E_RNA) where: Base-Base interactions energy: -71.963 where: short stacking energy: -44.784 Base-Backbone interact. energy: -0.060 local terms energy: -74.377500 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: 2.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -152.285536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.285536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.285536 (E_RNA) where: Base-Base interactions energy: -57.923 where: short stacking energy: -43.356 Base-Backbone interact. energy: 0.078 local terms energy: -94.440533 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -1.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -491.219585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.219585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.219585 (E_RNA) where: Base-Base interactions energy: -326.348 where: short stacking energy: -151.065 Base-Backbone interact. energy: -0.367 local terms energy: -164.504942 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -472.649481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.649481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.649481 (E_RNA) where: Base-Base interactions energy: -318.657 where: short stacking energy: -146.160 Base-Backbone interact. energy: -1.025 local terms energy: -152.967274 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -22.362 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: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -450.795167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.795167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.795167 (E_RNA) where: Base-Base interactions energy: -304.378 where: short stacking energy: -137.773 Base-Backbone interact. energy: -1.253 local terms energy: -145.164438 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -427.888158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.888158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.888158 (E_RNA) where: Base-Base interactions energy: -308.780 where: short stacking energy: -132.913 Base-Backbone interact. energy: -1.093 local terms energy: -118.015418 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -33.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -395.244869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.244869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.244869 (E_RNA) where: Base-Base interactions energy: -254.322 where: short stacking energy: -117.017 Base-Backbone interact. energy: -0.039 local terms energy: -140.883611 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -388.946341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.946341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.946341 (E_RNA) where: Base-Base interactions energy: -259.937 where: short stacking energy: -111.929 Base-Backbone interact. energy: -1.269 local terms energy: -127.740234 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -256.518431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.518431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.518431 (E_RNA) where: Base-Base interactions energy: -159.589 where: short stacking energy: -83.197 Base-Backbone interact. energy: -0.437 local terms energy: -96.492028 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -14.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -288.152203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.152203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.152203 (E_RNA) where: Base-Base interactions energy: -164.579 where: short stacking energy: -76.070 Base-Backbone interact. energy: -0.514 local terms energy: -123.058964 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -17.376 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: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -150.381712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.381712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.381712 (E_RNA) where: Base-Base interactions energy: -61.627 where: short stacking energy: -43.089 Base-Backbone interact. energy: 1.392 local terms energy: -90.146689 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -132.073003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.073003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.073003 (E_RNA) where: Base-Base interactions energy: -45.298 where: short stacking energy: -38.454 Base-Backbone interact. energy: -0.381 local terms energy: -86.393766 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: 2.007 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: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -465.623741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.623741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.623741 (E_RNA) where: Base-Base interactions energy: -316.726 where: short stacking energy: -145.217 Base-Backbone interact. energy: -0.811 local terms energy: -148.087445 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -477.603608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.603608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.603608 (E_RNA) where: Base-Base interactions energy: -328.605 where: short stacking energy: -150.133 Base-Backbone interact. energy: -0.004 local terms energy: -148.993736 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -47.122 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: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -447.666346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.666346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.666346 (E_RNA) where: Base-Base interactions energy: -291.416 where: short stacking energy: -125.268 Base-Backbone interact. energy: 0.617 local terms energy: -156.867974 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -24.948 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: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -428.336189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.336189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.336189 (E_RNA) where: Base-Base interactions energy: -292.661 where: short stacking energy: -113.659 Base-Backbone interact. energy: -0.410 local terms energy: -135.264798 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -30.285 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: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -375.243585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.243585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.243585 (E_RNA) where: Base-Base interactions energy: -249.306 where: short stacking energy: -113.072 Base-Backbone interact. energy: -0.994 local terms energy: -124.943547 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -31.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -358.542794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.542794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.542794 (E_RNA) where: Base-Base interactions energy: -231.939 where: short stacking energy: -103.173 Base-Backbone interact. energy: -1.129 local terms energy: -125.474727 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -281.979192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.979192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.979192 (E_RNA) where: Base-Base interactions energy: -175.060 where: short stacking energy: -83.164 Base-Backbone interact. energy: 0.029 local terms energy: -106.947526 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -17.515 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: 130 Temperature: 1.250000 Total energy: -260.786228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.786228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.786228 (E_RNA) where: Base-Base interactions energy: -152.211 where: short stacking energy: -82.696 Base-Backbone interact. energy: 0.146 local terms energy: -108.720526 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -17.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -161.330879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.330879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.330879 (E_RNA) where: Base-Base interactions energy: -75.570 where: short stacking energy: -61.205 Base-Backbone interact. energy: -1.100 local terms energy: -84.660528 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -8.874 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: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -128.009938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.009938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.009938 (E_RNA) where: Base-Base interactions energy: -43.691 where: short stacking energy: -37.401 Base-Backbone interact. energy: -1.577 local terms energy: -82.741552 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: 0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -465.945722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.945722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.945722 (E_RNA) where: Base-Base interactions energy: -312.998 where: short stacking energy: -136.429 Base-Backbone interact. energy: 0.400 local terms energy: -153.347632 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -24.148 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: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -475.601878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.601878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.601878 (E_RNA) where: Base-Base interactions energy: -319.015 where: short stacking energy: -149.437 Base-Backbone interact. energy: 0.037 local terms energy: -156.623717 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -462.324137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.324137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.324137 (E_RNA) where: Base-Base interactions energy: -301.393 where: short stacking energy: -134.393 Base-Backbone interact. energy: -0.047 local terms energy: -160.884074 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -45.636 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: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -434.185401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.185401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.185401 (E_RNA) where: Base-Base interactions energy: -296.215 where: short stacking energy: -125.920 Base-Backbone interact. energy: -1.047 local terms energy: -136.923328 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -34.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -357.275403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.275403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.275403 (E_RNA) where: Base-Base interactions energy: -230.456 where: short stacking energy: -102.179 Base-Backbone interact. energy: -0.080 local terms energy: -126.739606 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -29.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -366.179020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.179020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.179020 (E_RNA) where: Base-Base interactions energy: -250.112 where: short stacking energy: -114.465 Base-Backbone interact. energy: -0.043 local terms energy: -116.024486 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -243.256639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.256639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.256639 (E_RNA) where: Base-Base interactions energy: -140.993 where: short stacking energy: -76.327 Base-Backbone interact. energy: -0.143 local terms energy: -102.120709 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -10.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -304.150783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.150783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.150783 (E_RNA) where: Base-Base interactions energy: -191.446 where: short stacking energy: -95.338 Base-Backbone interact. energy: -0.844 local terms energy: -111.860773 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -24.723 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: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -143.837611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.837611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.837611 (E_RNA) where: Base-Base interactions energy: -50.010 where: short stacking energy: -41.351 Base-Backbone interact. energy: -0.534 local terms energy: -93.293583 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -5.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -129.703058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.703058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.703058 (E_RNA) where: Base-Base interactions energy: -50.954 where: short stacking energy: -50.954 Base-Backbone interact. energy: -0.525 local terms energy: -78.223702 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: 1.189 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: -472.082413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.082413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.082413 (E_RNA) where: Base-Base interactions energy: -322.175 where: short stacking energy: -132.957 Base-Backbone interact. energy: 0.308 local terms energy: -150.215779 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -464.820544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.820544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.820544 (E_RNA) where: Base-Base interactions energy: -317.179 where: short stacking energy: -138.303 Base-Backbone interact. energy: -0.080 local terms energy: -147.561761 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -445.669520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.669520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.669520 (E_RNA) where: Base-Base interactions energy: -307.590 where: short stacking energy: -134.828 Base-Backbone interact. energy: -0.553 local terms energy: -137.527167 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -458.986800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.986800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.986800 (E_RNA) where: Base-Base interactions energy: -301.597 where: short stacking energy: -139.817 Base-Backbone interact. energy: -0.009 local terms energy: -157.381319 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -43.524 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: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -380.359274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.359274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.359274 (E_RNA) where: Base-Base interactions energy: -263.140 where: short stacking energy: -102.546 Base-Backbone interact. energy: -1.534 local terms energy: -115.684691 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -22.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -360.360443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.360443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.360443 (E_RNA) where: Base-Base interactions energy: -247.339 where: short stacking energy: -109.018 Base-Backbone interact. energy: -0.031 local terms energy: -112.989905 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -290.895321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.895321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.895321 (E_RNA) where: Base-Base interactions energy: -181.452 where: short stacking energy: -82.446 Base-Backbone interact. energy: 0.298 local terms energy: -109.740582 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -14.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -215.474190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.474190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.474190 (E_RNA) where: Base-Base interactions energy: -112.821 where: short stacking energy: -64.710 Base-Backbone interact. energy: -0.181 local terms energy: -102.472889 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -10.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -147.222564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.222564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.222564 (E_RNA) where: Base-Base interactions energy: -49.712 where: short stacking energy: -44.792 Base-Backbone interact. energy: -0.248 local terms energy: -97.262731 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -14.870 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: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -141.533543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.533543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.533543 (E_RNA) where: Base-Base interactions energy: -56.521 where: short stacking energy: -32.548 Base-Backbone interact. energy: -0.558 local terms energy: -84.454159 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: 0.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -483.572195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.572195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.572195 (E_RNA) where: Base-Base interactions energy: -326.056 where: short stacking energy: -154.714 Base-Backbone interact. energy: -0.162 local terms energy: -157.354522 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -46.795 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: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -454.534141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.534141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.534141 (E_RNA) where: Base-Base interactions energy: -308.294 where: short stacking energy: -136.943 Base-Backbone interact. energy: -0.022 local terms energy: -146.217957 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -21.465 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: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -430.957144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.957144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.957144 (E_RNA) where: Base-Base interactions energy: -302.242 where: short stacking energy: -124.455 Base-Backbone interact. energy: -0.201 local terms energy: -128.514440 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -11.848 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: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -446.783576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.783576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.783576 (E_RNA) where: Base-Base interactions energy: -307.589 where: short stacking energy: -138.511 Base-Backbone interact. energy: -0.018 local terms energy: -139.175830 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -39.153 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: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -400.893487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.893487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.893487 (E_RNA) where: Base-Base interactions energy: -266.611 where: short stacking energy: -124.067 Base-Backbone interact. energy: -0.130 local terms energy: -134.152935 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -285.326588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.326588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.326588 (E_RNA) where: Base-Base interactions energy: -171.171 where: short stacking energy: -76.593 Base-Backbone interact. energy: -0.877 local terms energy: -113.278878 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -382.912077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.912077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.912077 (E_RNA) where: Base-Base interactions energy: -257.950 where: short stacking energy: -114.473 Base-Backbone interact. energy: -0.181 local terms energy: -124.781214 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -31.224 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: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -210.368233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.368233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.368233 (E_RNA) where: Base-Base interactions energy: -110.481 where: short stacking energy: -64.718 Base-Backbone interact. energy: 0.708 local terms energy: -100.595249 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -147.510463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.510463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.510463 (E_RNA) where: Base-Base interactions energy: -58.501 where: short stacking energy: -48.890 Base-Backbone interact. energy: -0.557 local terms energy: -88.452044 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -8.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -128.745142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.745142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.745142 (E_RNA) where: Base-Base interactions energy: -42.629 where: short stacking energy: -35.449 Base-Backbone interact. energy: -0.228 local terms energy: -85.888207 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -1.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -470.237930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.237930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.237930 (E_RNA) where: Base-Base interactions energy: -315.274 where: short stacking energy: -146.489 Base-Backbone interact. energy: -0.067 local terms energy: -154.896704 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -481.165956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.165956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.165956 (E_RNA) where: Base-Base interactions energy: -335.534 where: short stacking energy: -158.749 Base-Backbone interact. energy: 0.447 local terms energy: -146.078062 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -462.775592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.775592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.775592 (E_RNA) where: Base-Base interactions energy: -308.847 where: short stacking energy: -144.228 Base-Backbone interact. energy: -0.049 local terms energy: -153.879140 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -44.386 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: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -423.458137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.458137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.458137 (E_RNA) where: Base-Base interactions energy: -284.129 where: short stacking energy: -119.023 Base-Backbone interact. energy: -0.216 local terms energy: -139.113092 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -386.709219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.709219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.709219 (E_RNA) where: Base-Base interactions energy: -269.076 where: short stacking energy: -122.046 Base-Backbone interact. energy: -0.243 local terms energy: -117.390794 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -7.686 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: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -310.279410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.279410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.279410 (E_RNA) where: Base-Base interactions energy: -190.776 where: short stacking energy: -97.641 Base-Backbone interact. energy: -0.015 local terms energy: -119.488658 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -368.511531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.511531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.511531 (E_RNA) where: Base-Base interactions energy: -248.391 where: short stacking energy: -107.651 Base-Backbone interact. energy: -0.191 local terms energy: -119.929582 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -229.682132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.682132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.682132 (E_RNA) where: Base-Base interactions energy: -121.896 where: short stacking energy: -74.956 Base-Backbone interact. energy: -1.458 local terms energy: -106.328063 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -12.259 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: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -198.007551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.007551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.007551 (E_RNA) where: Base-Base interactions energy: -104.751 where: short stacking energy: -59.618 Base-Backbone interact. energy: -0.542 local terms energy: -92.714563 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -4.682 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: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -165.897884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.897884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.897884 (E_RNA) where: Base-Base interactions energy: -77.568 where: short stacking energy: -53.816 Base-Backbone interact. energy: -0.259 local terms energy: -88.070365 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -10.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -472.115370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.115370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.115370 (E_RNA) where: Base-Base interactions energy: -319.227 where: short stacking energy: -152.977 Base-Backbone interact. energy: -0.063 local terms energy: -152.825530 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.391 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: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -475.474875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.474875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.474875 (E_RNA) where: Base-Base interactions energy: -320.767 where: short stacking energy: -147.945 Base-Backbone interact. energy: -0.413 local terms energy: -154.294661 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -459.252015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.252015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.252015 (E_RNA) where: Base-Base interactions energy: -310.325 where: short stacking energy: -145.202 Base-Backbone interact. energy: 0.913 local terms energy: -149.839920 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -427.571928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.571928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.571928 (E_RNA) where: Base-Base interactions energy: -277.497 where: short stacking energy: -119.172 Base-Backbone interact. energy: -1.265 local terms energy: -148.810558 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -397.820059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.820059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.820059 (E_RNA) where: Base-Base interactions energy: -260.561 where: short stacking energy: -114.835 Base-Backbone interact. energy: 0.399 local terms energy: -137.658341 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -30.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -409.398353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.398353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.398353 (E_RNA) where: Base-Base interactions energy: -289.804 where: short stacking energy: -121.049 Base-Backbone interact. energy: -0.168 local terms energy: -119.426986 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -15.129 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: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -306.327145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.327145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.327145 (E_RNA) where: Base-Base interactions energy: -203.816 where: short stacking energy: -86.540 Base-Backbone interact. energy: -0.745 local terms energy: -101.766887 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -149.734917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.734917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.734917 (E_RNA) where: Base-Base interactions energy: -65.530 where: short stacking energy: -58.340 Base-Backbone interact. energy: -0.198 local terms energy: -84.006626 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -4.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -266.857863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.857863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.857863 (E_RNA) where: Base-Base interactions energy: -161.426 where: short stacking energy: -75.793 Base-Backbone interact. energy: -1.028 local terms energy: -104.403292 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -16.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -151.863209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.863209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.863209 (E_RNA) where: Base-Base interactions energy: -71.524 where: short stacking energy: -46.749 Base-Backbone interact. energy: -0.341 local terms energy: -79.998106 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -1.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -473.169009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.169009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.169009 (E_RNA) where: Base-Base interactions energy: -319.618 where: short stacking energy: -152.604 Base-Backbone interact. energy: -0.686 local terms energy: -152.865431 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -472.272880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.272880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.272880 (E_RNA) where: Base-Base interactions energy: -329.030 where: short stacking energy: -150.624 Base-Backbone interact. energy: -0.329 local terms energy: -142.914252 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -45.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -455.511919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.511919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.511919 (E_RNA) where: Base-Base interactions energy: -306.712 where: short stacking energy: -137.902 Base-Backbone interact. energy: -0.009 local terms energy: -148.790472 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -17.009 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: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -429.668614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.668614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.668614 (E_RNA) where: Base-Base interactions energy: -294.256 where: short stacking energy: -123.963 Base-Backbone interact. energy: -0.697 local terms energy: -134.716301 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -33.726 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: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -449.311774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.311774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.311774 (E_RNA) where: Base-Base interactions energy: -305.109 where: short stacking energy: -144.021 Base-Backbone interact. energy: 0.738 local terms energy: -144.941529 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -376.889070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.889070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.889070 (E_RNA) where: Base-Base interactions energy: -240.022 where: short stacking energy: -104.385 Base-Backbone interact. energy: -0.406 local terms energy: -136.461605 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -286.267605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.267605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.267605 (E_RNA) where: Base-Base interactions energy: -169.923 where: short stacking energy: -87.080 Base-Backbone interact. energy: -0.822 local terms energy: -115.523165 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -153.916103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.916103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.916103 (E_RNA) where: Base-Base interactions energy: -56.566 where: short stacking energy: -54.069 Base-Backbone interact. energy: -0.127 local terms energy: -97.222514 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -6.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -204.278173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.278173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.278173 (E_RNA) where: Base-Base interactions energy: -108.173 where: short stacking energy: -51.309 Base-Backbone interact. energy: 0.115 local terms energy: -96.220612 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -2.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -151.688534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.688534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.688534 (E_RNA) where: Base-Base interactions energy: -89.269 where: short stacking energy: -49.426 Base-Backbone interact. energy: -0.453 local terms energy: -61.966315 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: 2.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -477.480624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.480624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.480624 (E_RNA) where: Base-Base interactions energy: -322.044 where: short stacking energy: -147.106 Base-Backbone interact. energy: -0.056 local terms energy: -155.380249 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -483.817987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.817987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.817987 (E_RNA) where: Base-Base interactions energy: -328.184 where: short stacking energy: -154.063 Base-Backbone interact. energy: -0.006 local terms energy: -155.627947 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -447.596076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.596076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.596076 (E_RNA) where: Base-Base interactions energy: -300.005 where: short stacking energy: -136.959 Base-Backbone interact. energy: 2.582 local terms energy: -150.173130 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -445.985446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.985446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.985446 (E_RNA) where: Base-Base interactions energy: -301.891 where: short stacking energy: -134.032 Base-Backbone interact. energy: -0.250 local terms energy: -143.844951 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -44.634 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: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -431.053603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.053603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.053603 (E_RNA) where: Base-Base interactions energy: -292.011 where: short stacking energy: -127.860 Base-Backbone interact. energy: -0.015 local terms energy: -139.028074 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -368.542500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.542500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.542500 (E_RNA) where: Base-Base interactions energy: -247.944 where: short stacking energy: -111.004 Base-Backbone interact. energy: -0.707 local terms energy: -119.892241 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -277.947809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.947809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.947809 (E_RNA) where: Base-Base interactions energy: -163.106 where: short stacking energy: -84.268 Base-Backbone interact. energy: -0.695 local terms energy: -114.145977 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -167.054203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.054203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.054203 (E_RNA) where: Base-Base interactions energy: -74.105 where: short stacking energy: -47.603 Base-Backbone interact. energy: -0.407 local terms energy: -92.541607 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -9.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -167.342030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.342030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.342030 (E_RNA) where: Base-Base interactions energy: -77.013 where: short stacking energy: -37.907 Base-Backbone interact. energy: 0.230 local terms energy: -90.558918 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: 3.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -208.729619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.729619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.729619 (E_RNA) where: Base-Base interactions energy: -114.544 where: short stacking energy: -68.540 Base-Backbone interact. energy: -0.217 local terms energy: -93.969113 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -478.213947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.213947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.213947 (E_RNA) where: Base-Base interactions energy: -323.546 where: short stacking energy: -151.008 Base-Backbone interact. energy: -0.002 local terms energy: -154.666105 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -474.950038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.950038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.950038 (E_RNA) where: Base-Base interactions energy: -315.751 where: short stacking energy: -143.057 Base-Backbone interact. energy: -0.288 local terms energy: -158.911914 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -454.297249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.297249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.297249 (E_RNA) where: Base-Base interactions energy: -298.467 where: short stacking energy: -134.662 Base-Backbone interact. energy: -0.106 local terms energy: -155.724064 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -453.858336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.858336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.858336 (E_RNA) where: Base-Base interactions energy: -309.461 where: short stacking energy: -140.186 Base-Backbone interact. energy: -0.039 local terms energy: -144.357789 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -421.439980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.439980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.439980 (E_RNA) where: Base-Base interactions energy: -292.508 where: short stacking energy: -126.779 Base-Backbone interact. energy: -0.180 local terms energy: -128.751741 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -375.224561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.224561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.224561 (E_RNA) where: Base-Base interactions energy: -250.575 where: short stacking energy: -103.585 Base-Backbone interact. energy: -0.031 local terms energy: -124.618571 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -282.472917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.472917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.472917 (E_RNA) where: Base-Base interactions energy: -172.585 where: short stacking energy: -72.428 Base-Backbone interact. energy: -0.837 local terms energy: -109.050593 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -17.552 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: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -153.673270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.673270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.673270 (E_RNA) where: Base-Base interactions energy: -51.339 where: short stacking energy: -40.472 Base-Backbone interact. energy: -0.279 local terms energy: -102.055801 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -155.149342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.149342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.149342 (E_RNA) where: Base-Base interactions energy: -57.154 where: short stacking energy: -50.928 Base-Backbone interact. energy: -1.905 local terms energy: -96.089628 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: 0.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -188.535739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.535739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.535739 (E_RNA) where: Base-Base interactions energy: -95.765 where: short stacking energy: -50.465 Base-Backbone interact. energy: -1.300 local terms energy: -91.470642 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -4.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -479.527948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.527948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.527948 (E_RNA) where: Base-Base interactions energy: -320.877 where: short stacking energy: -156.248 Base-Backbone interact. energy: -0.047 local terms energy: -158.604230 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -470.630610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.630610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.630610 (E_RNA) where: Base-Base interactions energy: -310.831 where: short stacking energy: -146.721 Base-Backbone interact. energy: -0.006 local terms energy: -159.792705 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -467.626622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.626622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.626622 (E_RNA) where: Base-Base interactions energy: -314.330 where: short stacking energy: -153.576 Base-Backbone interact. energy: -0.114 local terms energy: -153.183376 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -448.530986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.530986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.530986 (E_RNA) where: Base-Base interactions energy: -304.238 where: short stacking energy: -132.552 Base-Backbone interact. energy: -0.143 local terms energy: -144.150617 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -38.653 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: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -417.523795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.523795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.523795 (E_RNA) where: Base-Base interactions energy: -279.238 where: short stacking energy: -122.159 Base-Backbone interact. energy: -0.822 local terms energy: -137.463808 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -18.894 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: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -380.612024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.612024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.612024 (E_RNA) where: Base-Base interactions energy: -253.994 where: short stacking energy: -102.701 Base-Backbone interact. energy: -0.369 local terms energy: -126.248947 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -31.109 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: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -252.527783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.527783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.527783 (E_RNA) where: Base-Base interactions energy: -158.735 where: short stacking energy: -85.442 Base-Backbone interact. energy: 0.580 local terms energy: -94.372573 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -16.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -142.345764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.345764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.345764 (E_RNA) where: Base-Base interactions energy: -48.988 where: short stacking energy: -51.688 Base-Backbone interact. energy: 1.655 local terms energy: -95.013350 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -5.950 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: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -155.485302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.485302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.485302 (E_RNA) where: Base-Base interactions energy: -74.249 where: short stacking energy: -41.202 Base-Backbone interact. energy: -0.294 local terms energy: -80.942485 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: 4.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -138.758204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.758204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.758204 (E_RNA) where: Base-Base interactions energy: -61.755 where: short stacking energy: -45.749 Base-Backbone interact. energy: -0.867 local terms energy: -76.136464 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: 1.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -480.220179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.220179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.220179 (E_RNA) where: Base-Base interactions energy: -320.557 where: short stacking energy: -153.061 Base-Backbone interact. energy: -0.305 local terms energy: -159.358061 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -478.885490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.885490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.885490 (E_RNA) where: Base-Base interactions energy: -313.115 where: short stacking energy: -151.237 Base-Backbone interact. energy: -0.049 local terms energy: -165.721557 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -45.502 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: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -460.271802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.271802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.271802 (E_RNA) where: Base-Base interactions energy: -310.805 where: short stacking energy: -137.168 Base-Backbone interact. energy: -0.483 local terms energy: -148.983515 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -469.200835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.200835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.200835 (E_RNA) where: Base-Base interactions energy: -318.321 where: short stacking energy: -153.423 Base-Backbone interact. energy: -1.019 local terms energy: -149.861026 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -20.853 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: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -391.236947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.236947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.236947 (E_RNA) where: Base-Base interactions energy: -273.493 where: short stacking energy: -112.859 Base-Backbone interact. energy: -0.238 local terms energy: -117.505317 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -25.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -414.881689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.881689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.881689 (E_RNA) where: Base-Base interactions energy: -295.599 where: short stacking energy: -119.421 Base-Backbone interact. energy: -0.111 local terms energy: -119.171540 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -205.588048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.588048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.588048 (E_RNA) where: Base-Base interactions energy: -97.614 where: short stacking energy: -60.655 Base-Backbone interact. energy: 0.820 local terms energy: -108.793512 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -11.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -259.921726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.921726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.921726 (E_RNA) where: Base-Base interactions energy: -148.275 where: short stacking energy: -78.931 Base-Backbone interact. energy: -0.330 local terms energy: -111.316576 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -20.916 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: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -136.160910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.160910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.160910 (E_RNA) where: Base-Base interactions energy: -53.186 where: short stacking energy: -51.569 Base-Backbone interact. energy: -1.713 local terms energy: -81.261833 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: 5.357 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: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -131.620409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.620409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.620409 (E_RNA) where: Base-Base interactions energy: -52.758 where: short stacking energy: -47.569 Base-Backbone interact. energy: -0.566 local terms energy: -78.296867 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: 0.705 tors. eta vs tors. theta energy: 1.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -476.979064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.979064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.979064 (E_RNA) where: Base-Base interactions energy: -318.494 where: short stacking energy: -147.797 Base-Backbone interact. energy: -0.633 local terms energy: -157.852229 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -474.434299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.434299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.434299 (E_RNA) where: Base-Base interactions energy: -316.813 where: short stacking energy: -137.955 Base-Backbone interact. energy: -1.299 local terms energy: -156.321550 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -48.212 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: 141 Temperature: 1.000000 Total energy: -456.053977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.053977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.053977 (E_RNA) where: Base-Base interactions energy: -311.403 where: short stacking energy: -138.348 Base-Backbone interact. energy: 0.094 local terms energy: -144.745765 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -445.021209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.021209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.021209 (E_RNA) where: Base-Base interactions energy: -297.711 where: short stacking energy: -135.616 Base-Backbone interact. energy: -0.690 local terms energy: -146.620195 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -42.327 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: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -390.952808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.952808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.952808 (E_RNA) where: Base-Base interactions energy: -259.706 where: short stacking energy: -118.962 Base-Backbone interact. energy: -1.158 local terms energy: -130.089751 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -418.537849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.537849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.537849 (E_RNA) where: Base-Base interactions energy: -296.821 where: short stacking energy: -127.882 Base-Backbone interact. energy: -0.189 local terms energy: -121.528215 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -243.429055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.429055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.429055 (E_RNA) where: Base-Base interactions energy: -143.606 where: short stacking energy: -82.915 Base-Backbone interact. energy: -0.468 local terms energy: -99.355193 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -15.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -265.685494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.685494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.685494 (E_RNA) where: Base-Base interactions energy: -158.751 where: short stacking energy: -70.027 Base-Backbone interact. energy: 3.026 local terms energy: -109.960184 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -10.754 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: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -150.917037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.917037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.917037 (E_RNA) where: Base-Base interactions energy: -62.995 where: short stacking energy: -53.078 Base-Backbone interact. energy: 0.788 local terms energy: -88.710255 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -2.055 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: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -151.823835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.823835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.823835 (E_RNA) where: Base-Base interactions energy: -63.628 where: short stacking energy: -54.148 Base-Backbone interact. energy: -0.349 local terms energy: -87.847237 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -8.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -469.168377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.168377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.168377 (E_RNA) where: Base-Base interactions energy: -315.321 where: short stacking energy: -146.163 Base-Backbone interact. energy: -0.006 local terms energy: -153.841635 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -42.736 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: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -475.040922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.040922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.040922 (E_RNA) where: Base-Base interactions energy: -315.510 where: short stacking energy: -135.722 Base-Backbone interact. energy: -1.619 local terms energy: -157.912065 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -22.705 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: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -450.922342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.922342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.922342 (E_RNA) where: Base-Base interactions energy: -303.993 where: short stacking energy: -137.007 Base-Backbone interact. energy: 0.541 local terms energy: -147.470605 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -441.926354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.926354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.926354 (E_RNA) where: Base-Base interactions energy: -291.288 where: short stacking energy: -129.831 Base-Backbone interact. energy: -0.458 local terms energy: -150.179645 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -424.430145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.430145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.430145 (E_RNA) where: Base-Base interactions energy: -290.764 where: short stacking energy: -114.541 Base-Backbone interact. energy: -0.658 local terms energy: -133.007765 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -387.990402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.990402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.990402 (E_RNA) where: Base-Base interactions energy: -271.728 where: short stacking energy: -122.960 Base-Backbone interact. energy: -0.267 local terms energy: -115.995495 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -222.641589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.641589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.641589 (E_RNA) where: Base-Base interactions energy: -129.103 where: short stacking energy: -75.309 Base-Backbone interact. energy: -0.320 local terms energy: -93.218455 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -7.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -265.456659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.456659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.456659 (E_RNA) where: Base-Base interactions energy: -166.597 where: short stacking energy: -87.610 Base-Backbone interact. energy: 0.004 local terms energy: -98.863312 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -3.211 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -146.483271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.483271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.483271 (E_RNA) where: Base-Base interactions energy: -48.768 where: short stacking energy: -44.418 Base-Backbone interact. energy: -1.805 local terms energy: -95.910063 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -13.367 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: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -129.428649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.428649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.428649 (E_RNA) where: Base-Base interactions energy: -61.018 where: short stacking energy: -38.684 Base-Backbone interact. energy: -0.220 local terms energy: -68.190567 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -9.685 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: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -472.492640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.492640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.492640 (E_RNA) where: Base-Base interactions energy: -314.510 where: short stacking energy: -155.469 Base-Backbone interact. energy: -0.595 local terms energy: -157.387427 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -23.874 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: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -460.944388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.944388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.944388 (E_RNA) where: Base-Base interactions energy: -317.889 where: short stacking energy: -142.064 Base-Backbone interact. energy: -0.908 local terms energy: -142.148001 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -41.319 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: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -458.187936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.187936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.187936 (E_RNA) where: Base-Base interactions energy: -306.536 where: short stacking energy: -137.659 Base-Backbone interact. energy: -0.395 local terms energy: -151.257028 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -443.054789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.054789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.054789 (E_RNA) where: Base-Base interactions energy: -294.805 where: short stacking energy: -136.202 Base-Backbone interact. energy: -0.089 local terms energy: -148.161582 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -22.606 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: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -426.961819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.961819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.961819 (E_RNA) where: Base-Base interactions energy: -296.630 where: short stacking energy: -121.324 Base-Backbone interact. energy: -0.453 local terms energy: -129.879455 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -21.706 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: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -369.418685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.418685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.418685 (E_RNA) where: Base-Base interactions energy: -243.266 where: short stacking energy: -102.042 Base-Backbone interact. energy: -0.105 local terms energy: -126.048157 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -212.897380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.897380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.897380 (E_RNA) where: Base-Base interactions energy: -108.236 where: short stacking energy: -57.550 Base-Backbone interact. energy: 1.915 local terms energy: -106.576211 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -11.201 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: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -153.471888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.471888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.471888 (E_RNA) where: Base-Base interactions energy: -72.671 where: short stacking energy: -57.510 Base-Backbone interact. energy: 0.208 local terms energy: -81.009170 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: 2.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -160.123198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.123198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.123198 (E_RNA) where: Base-Base interactions energy: -76.159 where: short stacking energy: -48.145 Base-Backbone interact. energy: -0.223 local terms energy: -83.741265 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -8.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -139.093494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.093494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.093494 (E_RNA) where: Base-Base interactions energy: -55.003 where: short stacking energy: -35.591 Base-Backbone interact. energy: -0.126 local terms energy: -83.964638 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -476.055059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.055059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.055059 (E_RNA) where: Base-Base interactions energy: -309.655 where: short stacking energy: -138.882 Base-Backbone interact. energy: -0.216 local terms energy: -166.184107 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -479.200209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.200209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.200209 (E_RNA) where: Base-Base interactions energy: -332.444 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.301 local terms energy: -146.455404 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -18.981 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: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -456.504607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.504607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.504607 (E_RNA) where: Base-Base interactions energy: -305.460 where: short stacking energy: -141.252 Base-Backbone interact. energy: -0.061 local terms energy: -150.983459 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -447.581143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.581143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.581143 (E_RNA) where: Base-Base interactions energy: -303.177 where: short stacking energy: -132.936 Base-Backbone interact. energy: -0.305 local terms energy: -144.099144 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -44.230 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: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -425.120319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.120319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.120319 (E_RNA) where: Base-Base interactions energy: -294.798 where: short stacking energy: -129.479 Base-Backbone interact. energy: 1.771 local terms energy: -132.092713 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -15.145 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: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -370.795227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.795227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.795227 (E_RNA) where: Base-Base interactions energy: -250.275 where: short stacking energy: -116.709 Base-Backbone interact. energy: -0.332 local terms energy: -120.188396 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -19.198 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: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -168.919546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.919546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.919546 (E_RNA) where: Base-Base interactions energy: -73.675 where: short stacking energy: -68.050 Base-Backbone interact. energy: 2.085 local terms energy: -97.329255 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -12.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -161.720784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.720784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.720784 (E_RNA) where: Base-Base interactions energy: -62.337 where: short stacking energy: -53.324 Base-Backbone interact. energy: -0.893 local terms energy: -98.491037 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -12.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -162.165917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.165917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.165917 (E_RNA) where: Base-Base interactions energy: -74.396 where: short stacking energy: -68.534 Base-Backbone interact. energy: 1.177 local terms energy: -88.946916 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -9.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -133.055809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.055809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.055809 (E_RNA) where: Base-Base interactions energy: -51.282 where: short stacking energy: -30.232 Base-Backbone interact. energy: -0.417 local terms energy: -81.356174 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -0.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -493.840863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.840863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.840863 (E_RNA) where: Base-Base interactions energy: -329.625 where: short stacking energy: -161.870 Base-Backbone interact. energy: -1.245 local terms energy: -162.971516 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -475.046799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.046799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.046799 (E_RNA) where: Base-Base interactions energy: -316.075 where: short stacking energy: -139.397 Base-Backbone interact. energy: -0.407 local terms energy: -158.565333 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -454.262031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.262031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.262031 (E_RNA) where: Base-Base interactions energy: -307.986 where: short stacking energy: -145.555 Base-Backbone interact. energy: -0.043 local terms energy: -146.232900 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -44.621 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: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -435.299137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.299137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.299137 (E_RNA) where: Base-Base interactions energy: -288.759 where: short stacking energy: -124.262 Base-Backbone interact. energy: -0.231 local terms energy: -146.308916 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -41.436 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: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -413.955929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.955929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.955929 (E_RNA) where: Base-Base interactions energy: -277.967 where: short stacking energy: -111.304 Base-Backbone interact. energy: -0.050 local terms energy: -135.938551 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -28.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -383.260486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.260486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.260486 (E_RNA) where: Base-Base interactions energy: -246.368 where: short stacking energy: -129.189 Base-Backbone interact. energy: -0.597 local terms energy: -136.294568 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -177.812218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.812218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.812218 (E_RNA) where: Base-Base interactions energy: -72.894 where: short stacking energy: -67.181 Base-Backbone interact. energy: 0.695 local terms energy: -105.612654 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -12.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -152.249640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.249640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.249640 (E_RNA) where: Base-Base interactions energy: -67.398 where: short stacking energy: -47.018 Base-Backbone interact. energy: -0.286 local terms energy: -84.565863 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -142.036492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.036492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.036492 (E_RNA) where: Base-Base interactions energy: -60.211 where: short stacking energy: -56.410 Base-Backbone interact. energy: 1.692 local terms energy: -83.516990 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -4.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -130.351339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.351339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.351339 (E_RNA) where: Base-Base interactions energy: -43.528 where: short stacking energy: -43.528 Base-Backbone interact. energy: 4.281 local terms energy: -91.104452 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -2.188 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: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -490.779266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.779266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.779266 (E_RNA) where: Base-Base interactions energy: -325.297 where: short stacking energy: -157.064 Base-Backbone interact. energy: 0.117 local terms energy: -165.599276 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -45.896 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: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -483.612248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.612248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.612248 (E_RNA) where: Base-Base interactions energy: -327.227 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.240 local terms energy: -156.145252 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -460.092238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.092238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.092238 (E_RNA) where: Base-Base interactions energy: -314.815 where: short stacking energy: -144.121 Base-Backbone interact. energy: -0.021 local terms energy: -145.255407 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -38.927 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: 146 Temperature: 1.050000 Total energy: -435.284813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.284813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.284813 (E_RNA) where: Base-Base interactions energy: -295.359 where: short stacking energy: -126.642 Base-Backbone interact. energy: 0.248 local terms energy: -140.173925 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -17.959 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: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -391.711408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.711408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.711408 (E_RNA) where: Base-Base interactions energy: -267.921 where: short stacking energy: -110.631 Base-Backbone interact. energy: -0.843 local terms energy: -122.947429 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -373.274650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.274650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.274650 (E_RNA) where: Base-Base interactions energy: -252.284 where: short stacking energy: -112.771 Base-Backbone interact. energy: -0.582 local terms energy: -120.408598 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -28.011 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: 146 Temperature: 1.200000 Total energy: -175.834216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.834216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.834216 (E_RNA) where: Base-Base interactions energy: -81.883 where: short stacking energy: -54.512 Base-Backbone interact. energy: -0.161 local terms energy: -93.790809 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -14.269 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: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -186.197730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.197730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.197730 (E_RNA) where: Base-Base interactions energy: -84.617 where: short stacking energy: -63.125 Base-Backbone interact. energy: -0.397 local terms energy: -101.184516 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -16.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -139.819405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.819405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.819405 (E_RNA) where: Base-Base interactions energy: -45.684 where: short stacking energy: -37.223 Base-Backbone interact. energy: -0.075 local terms energy: -94.060124 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: 0.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -142.712378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.712378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.712378 (E_RNA) where: Base-Base interactions energy: -47.472 where: short stacking energy: -35.217 Base-Backbone interact. energy: 0.890 local terms energy: -96.130701 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -1.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -488.894572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.894572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.894572 (E_RNA) where: Base-Base interactions energy: -331.836 where: short stacking energy: -151.296 Base-Backbone interact. energy: -0.082 local terms energy: -156.976241 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -25.383 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: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -478.175436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.175436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.175436 (E_RNA) where: Base-Base interactions energy: -322.465 where: short stacking energy: -148.208 Base-Backbone interact. energy: -0.191 local terms energy: -155.519923 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -469.183930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.183930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.183930 (E_RNA) where: Base-Base interactions energy: -313.876 where: short stacking energy: -149.998 Base-Backbone interact. energy: -0.015 local terms energy: -155.292909 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -401.124076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.124076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.124076 (E_RNA) where: Base-Base interactions energy: -273.946 where: short stacking energy: -101.726 Base-Backbone interact. energy: -0.330 local terms energy: -126.847615 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -437.062366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.062366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.062366 (E_RNA) where: Base-Base interactions energy: -295.587 where: short stacking energy: -126.223 Base-Backbone interact. energy: 0.021 local terms energy: -141.497192 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -37.780 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: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -384.960454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.960454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.960454 (E_RNA) where: Base-Base interactions energy: -258.845 where: short stacking energy: -115.383 Base-Backbone interact. energy: -0.023 local terms energy: -126.092455 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -175.318372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.318372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.318372 (E_RNA) where: Base-Base interactions energy: -77.321 where: short stacking energy: -53.056 Base-Backbone interact. energy: -0.960 local terms energy: -97.038085 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -7.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -168.167593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.167593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.167593 (E_RNA) where: Base-Base interactions energy: -73.847 where: short stacking energy: -60.833 Base-Backbone interact. energy: 0.905 local terms energy: -95.225231 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -12.467 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: 147 Temperature: 1.300000 Total energy: -191.409887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.409887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.409887 (E_RNA) where: Base-Base interactions energy: -104.234 where: short stacking energy: -44.920 Base-Backbone interact. energy: 2.192 local terms energy: -89.368409 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -160.833045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.833045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.833045 (E_RNA) where: Base-Base interactions energy: -63.596 where: short stacking energy: -57.655 Base-Backbone interact. energy: -0.041 local terms energy: -97.195160 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -9.302 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: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -485.160027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.160027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.160027 (E_RNA) where: Base-Base interactions energy: -328.502 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.013 local terms energy: -156.644723 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -462.443401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.443401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.443401 (E_RNA) where: Base-Base interactions energy: -313.152 where: short stacking energy: -141.204 Base-Backbone interact. energy: -0.643 local terms energy: -148.648268 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -468.626638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.626638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.626638 (E_RNA) where: Base-Base interactions energy: -313.744 where: short stacking energy: -143.946 Base-Backbone interact. energy: -0.044 local terms energy: -154.838710 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -406.155854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.155854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.155854 (E_RNA) where: Base-Base interactions energy: -272.776 where: short stacking energy: -101.148 Base-Backbone interact. energy: -0.823 local terms energy: -132.557617 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -31.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -433.444603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.444603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.444603 (E_RNA) where: Base-Base interactions energy: -297.817 where: short stacking energy: -117.487 Base-Backbone interact. energy: -0.692 local terms energy: -134.935776 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -375.787334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.787334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.787334 (E_RNA) where: Base-Base interactions energy: -255.192 where: short stacking energy: -107.818 Base-Backbone interact. energy: -1.282 local terms energy: -119.313257 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -27.501 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: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -161.345656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.345656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.345656 (E_RNA) where: Base-Base interactions energy: -58.263 where: short stacking energy: -57.784 Base-Backbone interact. energy: -1.151 local terms energy: -101.932195 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -8.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -183.907096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.907096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.907096 (E_RNA) where: Base-Base interactions energy: -95.232 where: short stacking energy: -57.125 Base-Backbone interact. energy: -1.709 local terms energy: -86.966235 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -200.011180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.011180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.011180 (E_RNA) where: Base-Base interactions energy: -113.455 where: short stacking energy: -58.366 Base-Backbone interact. energy: -0.871 local terms energy: -85.684659 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -10.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -139.431191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.431191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.431191 (E_RNA) where: Base-Base interactions energy: -42.138 where: short stacking energy: -35.842 Base-Backbone interact. energy: -0.488 local terms energy: -96.805198 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -6.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -480.703639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.703639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.703639 (E_RNA) where: Base-Base interactions energy: -317.464 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.594 local terms energy: -162.645544 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -48.296 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: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -476.247637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.247637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.247637 (E_RNA) where: Base-Base interactions energy: -328.132 where: short stacking energy: -147.182 Base-Backbone interact. energy: 1.339 local terms energy: -149.454328 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -47.620 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: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -476.947579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.947579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.947579 (E_RNA) where: Base-Base interactions energy: -319.260 where: short stacking energy: -149.097 Base-Backbone interact. energy: 1.229 local terms energy: -158.916118 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -425.680172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.680172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.680172 (E_RNA) where: Base-Base interactions energy: -285.527 where: short stacking energy: -118.436 Base-Backbone interact. energy: -0.945 local terms energy: -139.208448 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -415.417996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.417996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.417996 (E_RNA) where: Base-Base interactions energy: -286.280 where: short stacking energy: -110.877 Base-Backbone interact. energy: -0.609 local terms energy: -128.528938 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -380.791284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.791284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.791284 (E_RNA) where: Base-Base interactions energy: -259.619 where: short stacking energy: -112.189 Base-Backbone interact. energy: 0.539 local terms energy: -121.710835 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -31.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -175.023224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.023224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.023224 (E_RNA) where: Base-Base interactions energy: -68.515 where: short stacking energy: -65.400 Base-Backbone interact. energy: -0.080 local terms energy: -106.428564 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -14.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -208.603413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.603413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.603413 (E_RNA) where: Base-Base interactions energy: -97.711 where: short stacking energy: -61.026 Base-Backbone interact. energy: -0.542 local terms energy: -110.350326 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -9.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -160.878021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.878021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.878021 (E_RNA) where: Base-Base interactions energy: -90.120 where: short stacking energy: -54.324 Base-Backbone interact. energy: -0.139 local terms energy: -70.619492 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -1.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -148.891302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.891302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.891302 (E_RNA) where: Base-Base interactions energy: -73.406 where: short stacking energy: -49.219 Base-Backbone interact. energy: -0.567 local terms energy: -74.918915 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: 2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -489.048345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.048345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.048345 (E_RNA) where: Base-Base interactions energy: -327.874 where: short stacking energy: -154.503 Base-Backbone interact. energy: -0.007 local terms energy: -161.167177 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -25.581 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: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -471.434515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.434515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.434515 (E_RNA) where: Base-Base interactions energy: -325.799 where: short stacking energy: -152.237 Base-Backbone interact. energy: -0.062 local terms energy: -145.574178 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -19.406 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: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -469.114021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.114021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.114021 (E_RNA) where: Base-Base interactions energy: -320.637 where: short stacking energy: -145.845 Base-Backbone interact. energy: -0.011 local terms energy: -148.465628 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -436.655370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.655370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.655370 (E_RNA) where: Base-Base interactions energy: -287.356 where: short stacking energy: -119.644 Base-Backbone interact. energy: -0.880 local terms energy: -148.419305 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -407.579900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.579900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.579900 (E_RNA) where: Base-Base interactions energy: -277.922 where: short stacking energy: -104.060 Base-Backbone interact. energy: 1.382 local terms energy: -131.039568 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -357.798611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.798611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.798611 (E_RNA) where: Base-Base interactions energy: -232.435 where: short stacking energy: -94.835 Base-Backbone interact. energy: -0.690 local terms energy: -124.673049 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -218.793538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.793538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.793538 (E_RNA) where: Base-Base interactions energy: -109.125 where: short stacking energy: -61.304 Base-Backbone interact. energy: -0.349 local terms energy: -109.319398 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -8.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -151.543535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.543535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.543535 (E_RNA) where: Base-Base interactions energy: -52.832 where: short stacking energy: -42.976 Base-Backbone interact. energy: -0.335 local terms energy: -98.376371 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -150.297718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.297718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.297718 (E_RNA) where: Base-Base interactions energy: -46.525 where: short stacking energy: -43.334 Base-Backbone interact. energy: -0.082 local terms energy: -103.691044 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -8.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -149.170837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.170837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.170837 (E_RNA) where: Base-Base interactions energy: -76.313 where: short stacking energy: -39.618 Base-Backbone interact. energy: -2.678 local terms energy: -70.178933 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: 6.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -486.343240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.343240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.343240 (E_RNA) where: Base-Base interactions energy: -327.875 where: short stacking energy: -153.972 Base-Backbone interact. energy: 0.026 local terms energy: -158.493433 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -42.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -474.326853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.326853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.326853 (E_RNA) where: Base-Base interactions energy: -318.433 where: short stacking energy: -145.031 Base-Backbone interact. energy: -0.006 local terms energy: -155.888138 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -43.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -482.120518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.120518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.120518 (E_RNA) where: Base-Base interactions energy: -327.333 where: short stacking energy: -147.785 Base-Backbone interact. energy: -0.009 local terms energy: -154.778574 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -421.177294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.177294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.177294 (E_RNA) where: Base-Base interactions energy: -280.550 where: short stacking energy: -106.072 Base-Backbone interact. energy: -0.899 local terms energy: -139.728323 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -453.237385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.237385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.237385 (E_RNA) where: Base-Base interactions energy: -309.753 where: short stacking energy: -143.473 Base-Backbone interact. energy: -0.127 local terms energy: -143.357596 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -40.463 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: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -375.931193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.931193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.931193 (E_RNA) where: Base-Base interactions energy: -251.638 where: short stacking energy: -119.728 Base-Backbone interact. energy: 2.841 local terms energy: -127.134842 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -228.189538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.189538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.189538 (E_RNA) where: Base-Base interactions energy: -131.045 where: short stacking energy: -78.094 Base-Backbone interact. energy: -0.310 local terms energy: -96.834266 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -7.643 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: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -148.502967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.502967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.502967 (E_RNA) where: Base-Base interactions energy: -63.080 where: short stacking energy: -58.734 Base-Backbone interact. energy: -0.426 local terms energy: -84.996728 where: bonds (distance) C4'-P energy: -10.414 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -11.015 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: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -148.689338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.689338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.689338 (E_RNA) where: Base-Base interactions energy: -57.342 where: short stacking energy: -52.828 Base-Backbone interact. energy: -0.282 local terms energy: -91.066109 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -8.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -154.441045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.441045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.441045 (E_RNA) where: Base-Base interactions energy: -72.600 where: short stacking energy: -49.058 Base-Backbone interact. energy: -0.062 local terms energy: -81.778651 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -2.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -476.438057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.438057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.438057 (E_RNA) where: Base-Base interactions energy: -330.088 where: short stacking energy: -154.369 Base-Backbone interact. energy: -0.459 local terms energy: -145.891417 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -473.559570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.559570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.559570 (E_RNA) where: Base-Base interactions energy: -316.040 where: short stacking energy: -154.995 Base-Backbone interact. energy: 0.033 local terms energy: -157.552682 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -454.217723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.217723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.217723 (E_RNA) where: Base-Base interactions energy: -304.528 where: short stacking energy: -123.461 Base-Backbone interact. energy: -0.836 local terms energy: -148.853305 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -34.962 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: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -454.588629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.588629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.588629 (E_RNA) where: Base-Base interactions energy: -304.643 where: short stacking energy: -139.264 Base-Backbone interact. energy: -0.112 local terms energy: -149.834414 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -43.133 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: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -427.956413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.956413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.956413 (E_RNA) where: Base-Base interactions energy: -294.933 where: short stacking energy: -129.997 Base-Backbone interact. energy: 0.740 local terms energy: -133.762741 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -14.841 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: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -368.468312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.468312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.468312 (E_RNA) where: Base-Base interactions energy: -252.141 where: short stacking energy: -110.159 Base-Backbone interact. energy: 1.007 local terms energy: -117.334880 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -30.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -208.295107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.295107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.295107 (E_RNA) where: Base-Base interactions energy: -103.376 where: short stacking energy: -64.074 Base-Backbone interact. energy: -0.376 local terms energy: -104.542282 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -13.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -154.746270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.746270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.746270 (E_RNA) where: Base-Base interactions energy: -66.472 where: short stacking energy: -53.809 Base-Backbone interact. energy: -0.152 local terms energy: -88.122377 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -11.621 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -9.652 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: 152 Temperature: 1.300000 Total energy: -144.062302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.062302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.062302 (E_RNA) where: Base-Base interactions energy: -63.875 where: short stacking energy: -46.356 Base-Backbone interact. energy: -1.091 local terms energy: -79.096298 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -8.030 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: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -130.563952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.563952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.563952 (E_RNA) where: Base-Base interactions energy: -44.946 where: short stacking energy: -42.365 Base-Backbone interact. energy: -0.348 local terms energy: -85.270285 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: 0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -483.154670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.154670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.154670 (E_RNA) where: Base-Base interactions energy: -323.950 where: short stacking energy: -151.374 Base-Backbone interact. energy: -0.407 local terms energy: -158.797376 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -451.547440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.547440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.547440 (E_RNA) where: Base-Base interactions energy: -312.758 where: short stacking energy: -130.309 Base-Backbone interact. energy: -0.298 local terms energy: -138.491181 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -457.839405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.839405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.839405 (E_RNA) where: Base-Base interactions energy: -305.286 where: short stacking energy: -141.771 Base-Backbone interact. energy: -1.013 local terms energy: -151.540473 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -444.759840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.759840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.759840 (E_RNA) where: Base-Base interactions energy: -298.707 where: short stacking energy: -141.501 Base-Backbone interact. energy: -0.434 local terms energy: -145.618288 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -415.686775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.686775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.686775 (E_RNA) where: Base-Base interactions energy: -279.955 where: short stacking energy: -122.976 Base-Backbone interact. energy: -0.385 local terms energy: -135.346609 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -345.023909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.023909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.023909 (E_RNA) where: Base-Base interactions energy: -219.441 where: short stacking energy: -99.593 Base-Backbone interact. energy: 0.626 local terms energy: -126.209021 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -242.181070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.181070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.181070 (E_RNA) where: Base-Base interactions energy: -132.339 where: short stacking energy: -70.878 Base-Backbone interact. energy: -0.696 local terms energy: -109.145599 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -17.449 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: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -158.167523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.167523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.167523 (E_RNA) where: Base-Base interactions energy: -69.326 where: short stacking energy: -60.555 Base-Backbone interact. energy: -0.425 local terms energy: -88.416641 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -145.661824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.661824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.661824 (E_RNA) where: Base-Base interactions energy: -50.977 where: short stacking energy: -48.914 Base-Backbone interact. energy: -0.276 local terms energy: -94.408223 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: 2.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -131.816546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.816546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.816546 (E_RNA) where: Base-Base interactions energy: -55.438 where: short stacking energy: -35.489 Base-Backbone interact. energy: -0.049 local terms energy: -76.329772 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -5.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -480.158952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.158952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.158952 (E_RNA) where: Base-Base interactions energy: -316.607 where: short stacking energy: -157.922 Base-Backbone interact. energy: -0.017 local terms energy: -163.535316 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -452.710506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.710506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.710506 (E_RNA) where: Base-Base interactions energy: -310.928 where: short stacking energy: -127.891 Base-Backbone interact. energy: -0.481 local terms energy: -141.301131 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -459.501543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.501543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.501543 (E_RNA) where: Base-Base interactions energy: -309.298 where: short stacking energy: -138.949 Base-Backbone interact. energy: -0.048 local terms energy: -150.155995 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -455.740739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.740739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.740739 (E_RNA) where: Base-Base interactions energy: -311.383 where: short stacking energy: -127.844 Base-Backbone interact. energy: 0.417 local terms energy: -144.775124 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -418.895882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.895882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.895882 (E_RNA) where: Base-Base interactions energy: -283.660 where: short stacking energy: -126.169 Base-Backbone interact. energy: -0.791 local terms energy: -134.445622 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -40.152 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: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -373.474983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.474983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.474983 (E_RNA) where: Base-Base interactions energy: -249.995 where: short stacking energy: -100.682 Base-Backbone interact. energy: -0.298 local terms energy: -123.181854 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -26.363 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: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -233.496736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.496736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.496736 (E_RNA) where: Base-Base interactions energy: -125.338 where: short stacking energy: -72.876 Base-Backbone interact. energy: -1.069 local terms energy: -107.089899 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -17.662 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: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -143.363182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.363182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.363182 (E_RNA) where: Base-Base interactions energy: -52.219 where: short stacking energy: -42.746 Base-Backbone interact. energy: -0.730 local terms energy: -90.413820 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -0.020 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: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -137.946034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.946034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.946034 (E_RNA) where: Base-Base interactions energy: -46.046 where: short stacking energy: -45.125 Base-Backbone interact. energy: 2.065 local terms energy: -93.965161 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -13.094 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: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -146.163882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.163882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.163882 (E_RNA) where: Base-Base interactions energy: -66.395 where: short stacking energy: -54.939 Base-Backbone interact. energy: -0.469 local terms energy: -79.299054 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -12.632 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: 1.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -482.340672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.340672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.340672 (E_RNA) where: Base-Base interactions energy: -331.005 where: short stacking energy: -149.219 Base-Backbone interact. energy: 1.986 local terms energy: -153.321705 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -456.586014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.586014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.586014 (E_RNA) where: Base-Base interactions energy: -311.923 where: short stacking energy: -132.762 Base-Backbone interact. energy: -2.297 local terms energy: -142.365701 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -17.439 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: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -467.310526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.310526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.310526 (E_RNA) where: Base-Base interactions energy: -317.049 where: short stacking energy: -149.690 Base-Backbone interact. energy: -0.002 local terms energy: -150.259771 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -49.045 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: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -448.520455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.520455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.520455 (E_RNA) where: Base-Base interactions energy: -303.446 where: short stacking energy: -134.847 Base-Backbone interact. energy: -0.885 local terms energy: -144.189384 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -427.244064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.244064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.244064 (E_RNA) where: Base-Base interactions energy: -302.355 where: short stacking energy: -134.038 Base-Backbone interact. energy: -0.312 local terms energy: -124.576991 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -24.210 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: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -364.392130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.392130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.392130 (E_RNA) where: Base-Base interactions energy: -244.853 where: short stacking energy: -100.164 Base-Backbone interact. energy: -1.270 local terms energy: -118.270004 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -235.550836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.550836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.550836 (E_RNA) where: Base-Base interactions energy: -129.596 where: short stacking energy: -86.964 Base-Backbone interact. energy: -0.253 local terms energy: -105.701516 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -24.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -201.258267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.258267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.258267 (E_RNA) where: Base-Base interactions energy: -92.075 where: short stacking energy: -49.798 Base-Backbone interact. energy: -0.347 local terms energy: -108.835588 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -11.972 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: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -158.127175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.127175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.127175 (E_RNA) where: Base-Base interactions energy: -60.412 where: short stacking energy: -40.736 Base-Backbone interact. energy: -0.536 local terms energy: -97.178494 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -6.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -198.064360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.064360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.064360 (E_RNA) where: Base-Base interactions energy: -107.139 where: short stacking energy: -53.829 Base-Backbone interact. energy: -0.351 local terms energy: -90.574201 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -4.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -481.741987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.741987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.741987 (E_RNA) where: Base-Base interactions energy: -318.513 where: short stacking energy: -152.897 Base-Backbone interact. energy: -0.806 local terms energy: -162.423330 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -48.731 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: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -449.289296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.289296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.289296 (E_RNA) where: Base-Base interactions energy: -306.883 where: short stacking energy: -128.190 Base-Backbone interact. energy: 1.937 local terms energy: -144.343823 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -451.971613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.971613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.971613 (E_RNA) where: Base-Base interactions energy: -308.408 where: short stacking energy: -133.032 Base-Backbone interact. energy: -0.275 local terms energy: -143.288918 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -457.626236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.626236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.626236 (E_RNA) where: Base-Base interactions energy: -310.100 where: short stacking energy: -142.582 Base-Backbone interact. energy: -0.023 local terms energy: -147.502962 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -21.160 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: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -410.205124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.205124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.205124 (E_RNA) where: Base-Base interactions energy: -267.633 where: short stacking energy: -115.939 Base-Backbone interact. energy: -0.112 local terms energy: -142.459925 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -20.595 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: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -381.579927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.579927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.579927 (E_RNA) where: Base-Base interactions energy: -256.906 where: short stacking energy: -115.263 Base-Backbone interact. energy: -1.811 local terms energy: -122.863343 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -230.132199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.132199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.132199 (E_RNA) where: Base-Base interactions energy: -125.086 where: short stacking energy: -82.728 Base-Backbone interact. energy: -0.071 local terms energy: -104.974844 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -16.741 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: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -167.190592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.190592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.190592 (E_RNA) where: Base-Base interactions energy: -84.957 where: short stacking energy: -59.681 Base-Backbone interact. energy: -0.137 local terms energy: -82.096509 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -5.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -154.303460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.303460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.303460 (E_RNA) where: Base-Base interactions energy: -80.689 where: short stacking energy: -50.641 Base-Backbone interact. energy: -1.926 local terms energy: -71.688080 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: 4.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -143.797973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.797973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.797973 (E_RNA) where: Base-Base interactions energy: -50.883 where: short stacking energy: -50.438 Base-Backbone interact. energy: -0.460 local terms energy: -92.454307 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -8.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -475.405497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.405497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.405497 (E_RNA) where: Base-Base interactions energy: -319.304 where: short stacking energy: -148.181 Base-Backbone interact. energy: -0.614 local terms energy: -155.487160 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -47.556 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: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -462.050066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.050066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.050066 (E_RNA) where: Base-Base interactions energy: -326.969 where: short stacking energy: -140.674 Base-Backbone interact. energy: -0.308 local terms energy: -134.773668 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -468.656153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.656153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.656153 (E_RNA) where: Base-Base interactions energy: -314.481 where: short stacking energy: -145.355 Base-Backbone interact. energy: -0.318 local terms energy: -153.857772 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -18.154 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: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -449.117173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.117173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.117173 (E_RNA) where: Base-Base interactions energy: -299.448 where: short stacking energy: -146.390 Base-Backbone interact. energy: -0.405 local terms energy: -149.263735 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -45.291 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: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -410.544510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.544510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.544510 (E_RNA) where: Base-Base interactions energy: -268.612 where: short stacking energy: -112.184 Base-Backbone interact. energy: -0.859 local terms energy: -141.073051 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -390.459671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.459671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.459671 (E_RNA) where: Base-Base interactions energy: -261.775 where: short stacking energy: -128.554 Base-Backbone interact. energy: 0.654 local terms energy: -129.338650 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -275.131012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.131012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.131012 (E_RNA) where: Base-Base interactions energy: -167.247 where: short stacking energy: -89.574 Base-Backbone interact. energy: -0.498 local terms energy: -107.386060 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -16.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -155.460769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.460769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.460769 (E_RNA) where: Base-Base interactions energy: -76.195 where: short stacking energy: -56.448 Base-Backbone interact. energy: 0.273 local terms energy: -79.538332 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -143.239515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.239515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.239515 (E_RNA) where: Base-Base interactions energy: -51.162 where: short stacking energy: -49.391 Base-Backbone interact. energy: 0.783 local terms energy: -92.860619 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -4.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -129.546685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.546685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.546685 (E_RNA) where: Base-Base interactions energy: -39.032 where: short stacking energy: -39.032 Base-Backbone interact. energy: -0.220 local terms energy: -90.294697 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -2.416 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: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -479.742591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.742591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.742591 (E_RNA) where: Base-Base interactions energy: -316.342 where: short stacking energy: -149.131 Base-Backbone interact. energy: -0.512 local terms energy: -162.888947 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -443.852838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.852838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.852838 (E_RNA) where: Base-Base interactions energy: -300.013 where: short stacking energy: -128.662 Base-Backbone interact. energy: -0.556 local terms energy: -143.283829 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -471.293204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.293204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.293204 (E_RNA) where: Base-Base interactions energy: -316.467 where: short stacking energy: -147.679 Base-Backbone interact. energy: -0.402 local terms energy: -154.424841 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -455.846023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.846023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.846023 (E_RNA) where: Base-Base interactions energy: -307.803 where: short stacking energy: -144.902 Base-Backbone interact. energy: -0.408 local terms energy: -147.635122 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -40.033 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: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -390.660014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.660014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.660014 (E_RNA) where: Base-Base interactions energy: -254.994 where: short stacking energy: -115.779 Base-Backbone interact. energy: -0.011 local terms energy: -135.655172 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -392.836465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.836465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.836465 (E_RNA) where: Base-Base interactions energy: -267.667 where: short stacking energy: -122.004 Base-Backbone interact. energy: 0.118 local terms energy: -125.287434 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -34.357 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: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -279.238546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.238546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.238546 (E_RNA) where: Base-Base interactions energy: -162.654 where: short stacking energy: -76.049 Base-Backbone interact. energy: -0.188 local terms energy: -116.395827 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -19.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -159.642062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.642062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.642062 (E_RNA) where: Base-Base interactions energy: -76.451 where: short stacking energy: -54.263 Base-Backbone interact. energy: 2.106 local terms energy: -85.297250 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -137.771319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.771319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.771319 (E_RNA) where: Base-Base interactions energy: -58.207 where: short stacking energy: -42.333 Base-Backbone interact. energy: -1.264 local terms energy: -78.300615 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -2.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -125.212390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.212390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.212390 (E_RNA) where: Base-Base interactions energy: -43.129 where: short stacking energy: -33.883 Base-Backbone interact. energy: 1.521 local terms energy: -83.604254 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: 5.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -476.982323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.982323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.982323 (E_RNA) where: Base-Base interactions energy: -316.801 where: short stacking energy: -148.932 Base-Backbone interact. energy: -0.448 local terms energy: -159.733851 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -464.893376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.893376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.893376 (E_RNA) where: Base-Base interactions energy: -307.680 where: short stacking energy: -139.225 Base-Backbone interact. energy: -0.048 local terms energy: -157.165767 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -21.851 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: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -427.193302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.193302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.193302 (E_RNA) where: Base-Base interactions energy: -291.548 where: short stacking energy: -114.332 Base-Backbone interact. energy: -0.298 local terms energy: -135.347304 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -451.664374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.664374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.664374 (E_RNA) where: Base-Base interactions energy: -307.400 where: short stacking energy: -136.852 Base-Backbone interact. energy: -0.196 local terms energy: -144.069016 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -386.655671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.655671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.655671 (E_RNA) where: Base-Base interactions energy: -271.609 where: short stacking energy: -101.719 Base-Backbone interact. energy: 0.263 local terms energy: -115.308900 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -29.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -391.936835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.936835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.936835 (E_RNA) where: Base-Base interactions energy: -260.156 where: short stacking energy: -115.414 Base-Backbone interact. energy: -0.582 local terms energy: -131.198914 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -268.978536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.978536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.978536 (E_RNA) where: Base-Base interactions energy: -151.903 where: short stacking energy: -85.322 Base-Backbone interact. energy: -0.072 local terms energy: -117.003303 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -16.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -168.915399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.915399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.915399 (E_RNA) where: Base-Base interactions energy: -79.881 where: short stacking energy: -47.225 Base-Backbone interact. energy: -0.401 local terms energy: -88.633824 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -4.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -141.711149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.711149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.711149 (E_RNA) where: Base-Base interactions energy: -61.935 where: short stacking energy: -29.939 Base-Backbone interact. energy: -1.983 local terms energy: -77.792872 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: 7.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -133.905600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.905600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.905600 (E_RNA) where: Base-Base interactions energy: -53.681 where: short stacking energy: -31.860 Base-Backbone interact. energy: -0.099 local terms energy: -80.125447 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: 2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -477.042841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.042841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.042841 (E_RNA) where: Base-Base interactions energy: -319.276 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.058 local terms energy: -157.708505 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -44.476 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: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -460.536550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.536550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.536550 (E_RNA) where: Base-Base interactions energy: -305.219 where: short stacking energy: -141.782 Base-Backbone interact. energy: -0.616 local terms energy: -154.701172 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -459.158474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.158474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.158474 (E_RNA) where: Base-Base interactions energy: -307.216 where: short stacking energy: -130.035 Base-Backbone interact. energy: -0.498 local terms energy: -151.443896 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -421.169509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.169509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.169509 (E_RNA) where: Base-Base interactions energy: -287.077 where: short stacking energy: -101.722 Base-Backbone interact. energy: -0.098 local terms energy: -133.994377 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -18.167 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: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -409.060681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.060681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.060681 (E_RNA) where: Base-Base interactions energy: -280.217 where: short stacking energy: -130.022 Base-Backbone interact. energy: -0.332 local terms energy: -128.512235 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -398.752198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.752198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.752198 (E_RNA) where: Base-Base interactions energy: -270.113 where: short stacking energy: -105.667 Base-Backbone interact. energy: 0.572 local terms energy: -129.211007 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -288.817885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.817885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.817885 (E_RNA) where: Base-Base interactions energy: -172.995 where: short stacking energy: -89.937 Base-Backbone interact. energy: -0.454 local terms energy: -115.369705 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -192.065738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.065738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.065738 (E_RNA) where: Base-Base interactions energy: -99.862 where: short stacking energy: -54.511 Base-Backbone interact. energy: 1.569 local terms energy: -93.772552 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -4.469 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: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -170.754991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.754991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.754991 (E_RNA) where: Base-Base interactions energy: -88.634 where: short stacking energy: -60.946 Base-Backbone interact. energy: -0.828 local terms energy: -81.292879 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -2.643 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: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -141.019870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.019870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.019870 (E_RNA) where: Base-Base interactions energy: -60.966 where: short stacking energy: -43.724 Base-Backbone interact. energy: -0.530 local terms energy: -79.524802 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: 0.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -477.474144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.474144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.474144 (E_RNA) where: Base-Base interactions energy: -328.332 where: short stacking energy: -148.676 Base-Backbone interact. energy: -0.059 local terms energy: -149.083825 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -483.050570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.050570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.050570 (E_RNA) where: Base-Base interactions energy: -322.570 where: short stacking energy: -152.275 Base-Backbone interact. energy: -0.322 local terms energy: -160.158099 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -453.453682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.453682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.453682 (E_RNA) where: Base-Base interactions energy: -300.857 where: short stacking energy: -132.343 Base-Backbone interact. energy: -0.008 local terms energy: -152.589121 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -21.643 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: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -430.998396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.998396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.998396 (E_RNA) where: Base-Base interactions energy: -282.370 where: short stacking energy: -117.184 Base-Backbone interact. energy: -0.733 local terms energy: -147.895414 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -38.324 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: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -415.208407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.208407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.208407 (E_RNA) where: Base-Base interactions energy: -282.138 where: short stacking energy: -120.166 Base-Backbone interact. energy: -0.170 local terms energy: -132.900078 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -35.024 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: 161 Temperature: 1.150000 Total energy: -377.047206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.047206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.047206 (E_RNA) where: Base-Base interactions energy: -254.905 where: short stacking energy: -101.508 Base-Backbone interact. energy: -0.888 local terms energy: -121.254242 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -26.996 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: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -296.144465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.144465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.144465 (E_RNA) where: Base-Base interactions energy: -190.206 where: short stacking energy: -90.056 Base-Backbone interact. energy: -0.655 local terms energy: -105.282515 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -13.540 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: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -192.382135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.382135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.382135 (E_RNA) where: Base-Base interactions energy: -103.018 where: short stacking energy: -52.386 Base-Backbone interact. energy: -0.160 local terms energy: -89.203377 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -9.660 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: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -165.587735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.587735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.587735 (E_RNA) where: Base-Base interactions energy: -69.858 where: short stacking energy: -44.667 Base-Backbone interact. energy: -0.027 local terms energy: -95.702686 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -9.781 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: 161 Temperature: 1.350000 Total energy: -143.328032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.328032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.328032 (E_RNA) where: Base-Base interactions energy: -60.397 where: short stacking energy: -39.880 Base-Backbone interact. energy: 1.235 local terms energy: -84.166420 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: 2.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -475.562448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.562448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.562448 (E_RNA) where: Base-Base interactions energy: -315.164 where: short stacking energy: -151.086 Base-Backbone interact. energy: -0.089 local terms energy: -160.309184 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -46.518 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: 162 Temperature: 0.950000 Total energy: -471.449651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.449651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.449651 (E_RNA) where: Base-Base interactions energy: -309.995 where: short stacking energy: -138.425 Base-Backbone interact. energy: -0.003 local terms energy: -161.451899 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -46.652 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: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -443.990344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.990344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.990344 (E_RNA) where: Base-Base interactions energy: -300.000 where: short stacking energy: -135.145 Base-Backbone interact. energy: 0.677 local terms energy: -144.667679 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -35.937 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: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -434.595268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.595268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.595268 (E_RNA) where: Base-Base interactions energy: -293.538 where: short stacking energy: -120.393 Base-Backbone interact. energy: -0.563 local terms energy: -140.493428 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -38.788 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: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -424.913142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.913142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.913142 (E_RNA) where: Base-Base interactions energy: -296.842 where: short stacking energy: -123.662 Base-Backbone interact. energy: -0.116 local terms energy: -127.955173 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -391.269186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.269186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.269186 (E_RNA) where: Base-Base interactions energy: -261.574 where: short stacking energy: -106.843 Base-Backbone interact. energy: -0.192 local terms energy: -129.502416 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -339.708550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.708550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.708550 (E_RNA) where: Base-Base interactions energy: -219.269 where: short stacking energy: -101.152 Base-Backbone interact. energy: -0.162 local terms energy: -120.277318 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -26.352 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: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -139.948320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.948320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.948320 (E_RNA) where: Base-Base interactions energy: -44.206 where: short stacking energy: -37.119 Base-Backbone interact. energy: -0.607 local terms energy: -95.135737 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -2.926 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: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -155.065347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.065347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.065347 (E_RNA) where: Base-Base interactions energy: -72.983 where: short stacking energy: -58.377 Base-Backbone interact. energy: 0.053 local terms energy: -82.135277 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -10.320 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: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -133.106020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.106020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.106020 (E_RNA) where: Base-Base interactions energy: -53.707 where: short stacking energy: -49.751 Base-Backbone interact. energy: -0.268 local terms energy: -79.131325 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: 0.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -463.774483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.774483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.774483 (E_RNA) where: Base-Base interactions energy: -320.390 where: short stacking energy: -146.408 Base-Backbone interact. energy: -0.954 local terms energy: -142.429999 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -474.794829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.794829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.794829 (E_RNA) where: Base-Base interactions energy: -322.248 where: short stacking energy: -150.881 Base-Backbone interact. energy: 1.766 local terms energy: -154.312270 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -42.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -455.346223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.346223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.346223 (E_RNA) where: Base-Base interactions energy: -313.438 where: short stacking energy: -131.803 Base-Backbone interact. energy: -0.278 local terms energy: -141.630413 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -409.137403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.137403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.137403 (E_RNA) where: Base-Base interactions energy: -273.712 where: short stacking energy: -133.467 Base-Backbone interact. energy: -0.758 local terms energy: -134.666710 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -22.207 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: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -416.398554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.398554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.398554 (E_RNA) where: Base-Base interactions energy: -277.526 where: short stacking energy: -124.133 Base-Backbone interact. energy: -0.544 local terms energy: -138.328275 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -35.125 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: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -398.217976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.217976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.217976 (E_RNA) where: Base-Base interactions energy: -270.902 where: short stacking energy: -111.108 Base-Backbone interact. energy: -0.241 local terms energy: -127.074341 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -29.266 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: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -340.316362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.316362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.316362 (E_RNA) where: Base-Base interactions energy: -227.570 where: short stacking energy: -94.288 Base-Backbone interact. energy: -0.825 local terms energy: -111.921671 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -152.242941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.242941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.242941 (E_RNA) where: Base-Base interactions energy: -68.720 where: short stacking energy: -47.303 Base-Backbone interact. energy: -0.967 local terms energy: -82.556450 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -16.298 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: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -142.849491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.849491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.849491 (E_RNA) where: Base-Base interactions energy: -51.006 where: short stacking energy: -47.150 Base-Backbone interact. energy: -0.238 local terms energy: -91.606163 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -15.199 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: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -133.357549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.357549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.357549 (E_RNA) where: Base-Base interactions energy: -45.817 where: short stacking energy: -33.622 Base-Backbone interact. energy: -0.683 local terms energy: -86.856939 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: 0.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -462.306361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.306361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.306361 (E_RNA) where: Base-Base interactions energy: -308.603 where: short stacking energy: -144.608 Base-Backbone interact. energy: -0.123 local terms energy: -153.580357 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -42.376 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: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -464.526415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.526415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.526415 (E_RNA) where: Base-Base interactions energy: -310.498 where: short stacking energy: -145.251 Base-Backbone interact. energy: -0.618 local terms energy: -153.410442 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -24.704 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: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -464.370156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.370156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.370156 (E_RNA) where: Base-Base interactions energy: -314.074 where: short stacking energy: -149.375 Base-Backbone interact. energy: 0.008 local terms energy: -150.303931 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -23.533 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: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -433.762901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.762901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.762901 (E_RNA) where: Base-Base interactions energy: -295.352 where: short stacking energy: -130.126 Base-Backbone interact. energy: -0.676 local terms energy: -137.735690 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -38.981 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: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -425.161739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.161739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.161739 (E_RNA) where: Base-Base interactions energy: -291.273 where: short stacking energy: -132.868 Base-Backbone interact. energy: -1.314 local terms energy: -132.574654 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -15.462 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: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -396.718988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.718988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.718988 (E_RNA) where: Base-Base interactions energy: -266.168 where: short stacking energy: -116.703 Base-Backbone interact. energy: -0.431 local terms energy: -130.119472 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -335.046348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.046348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.046348 (E_RNA) where: Base-Base interactions energy: -230.314 where: short stacking energy: -81.603 Base-Backbone interact. energy: 0.444 local terms energy: -105.176036 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -16.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -162.184796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.184796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.184796 (E_RNA) where: Base-Base interactions energy: -87.676 where: short stacking energy: -50.722 Base-Backbone interact. energy: -0.315 local terms energy: -74.193268 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: 1.602 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: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -143.335935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.335935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.335935 (E_RNA) where: Base-Base interactions energy: -59.468 where: short stacking energy: -41.453 Base-Backbone interact. energy: 1.381 local terms energy: -85.248709 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -134.641561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.641561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.641561 (E_RNA) where: Base-Base interactions energy: -58.338 where: short stacking energy: -58.338 Base-Backbone interact. energy: -0.375 local terms energy: -75.927999 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -12.403 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: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -483.277580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.277580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.277580 (E_RNA) where: Base-Base interactions energy: -325.650 where: short stacking energy: -150.626 Base-Backbone interact. energy: -0.340 local terms energy: -157.287162 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -22.788 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: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -456.521682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.521682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.521682 (E_RNA) where: Base-Base interactions energy: -312.990 where: short stacking energy: -140.360 Base-Backbone interact. energy: -0.108 local terms energy: -143.423704 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -458.792821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.792821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.792821 (E_RNA) where: Base-Base interactions energy: -312.030 where: short stacking energy: -150.262 Base-Backbone interact. energy: -0.120 local terms energy: -146.642395 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -414.822348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.822348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.822348 (E_RNA) where: Base-Base interactions energy: -274.673 where: short stacking energy: -122.286 Base-Backbone interact. energy: 0.294 local terms energy: -140.443595 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -37.710 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: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -433.221434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.221434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.221434 (E_RNA) where: Base-Base interactions energy: -303.252 where: short stacking energy: -124.088 Base-Backbone interact. energy: -0.437 local terms energy: -129.532723 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -375.582532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.582532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.582532 (E_RNA) where: Base-Base interactions energy: -248.012 where: short stacking energy: -106.664 Base-Backbone interact. energy: -0.781 local terms energy: -126.789021 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -352.814088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.814088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.814088 (E_RNA) where: Base-Base interactions energy: -227.801 where: short stacking energy: -106.166 Base-Backbone interact. energy: -0.607 local terms energy: -124.406157 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -27.545 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: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -148.437001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.437001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.437001 (E_RNA) where: Base-Base interactions energy: -55.991 where: short stacking energy: -31.276 Base-Backbone interact. energy: -2.552 local terms energy: -89.893691 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -13.694 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: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -146.088449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.088449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.088449 (E_RNA) where: Base-Base interactions energy: -57.675 where: short stacking energy: -47.920 Base-Backbone interact. energy: 0.063 local terms energy: -88.476358 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -155.893289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.893289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.893289 (E_RNA) where: Base-Base interactions energy: -67.024 where: short stacking energy: -45.987 Base-Backbone interact. energy: -0.946 local terms energy: -87.922744 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -6.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -457.628184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.628184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.628184 (E_RNA) where: Base-Base interactions energy: -311.845 where: short stacking energy: -136.187 Base-Backbone interact. energy: 0.327 local terms energy: -146.110248 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -471.148269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.148269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.148269 (E_RNA) where: Base-Base interactions energy: -315.943 where: short stacking energy: -149.472 Base-Backbone interact. energy: 1.048 local terms energy: -156.253511 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -45.097 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: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -460.421902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.421902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.421902 (E_RNA) where: Base-Base interactions energy: -308.744 where: short stacking energy: -140.628 Base-Backbone interact. energy: -0.341 local terms energy: -151.337095 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -424.828837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.828837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.828837 (E_RNA) where: Base-Base interactions energy: -282.439 where: short stacking energy: -123.434 Base-Backbone interact. energy: -0.146 local terms energy: -142.244311 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -38.320 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: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -413.226179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.226179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.226179 (E_RNA) where: Base-Base interactions energy: -290.704 where: short stacking energy: -121.776 Base-Backbone interact. energy: 0.650 local terms energy: -123.171562 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -32.824 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: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -386.075969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.075969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.075969 (E_RNA) where: Base-Base interactions energy: -253.697 where: short stacking energy: -118.669 Base-Backbone interact. energy: -0.107 local terms energy: -132.271883 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -32.652 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: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -342.547400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.547400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.547400 (E_RNA) where: Base-Base interactions energy: -232.512 where: short stacking energy: -93.484 Base-Backbone interact. energy: -0.147 local terms energy: -109.888470 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -21.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -184.694839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.694839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.694839 (E_RNA) where: Base-Base interactions energy: -89.706 where: short stacking energy: -53.271 Base-Backbone interact. energy: -0.118 local terms energy: -94.870998 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -13.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -142.795213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.795213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.795213 (E_RNA) where: Base-Base interactions energy: -69.236 where: short stacking energy: -39.312 Base-Backbone interact. energy: -1.847 local terms energy: -71.712368 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: 5.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -133.711043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.711043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.711043 (E_RNA) where: Base-Base interactions energy: -40.621 where: short stacking energy: -25.460 Base-Backbone interact. energy: 0.139 local terms energy: -93.229294 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: 3.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -467.861090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.861090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.861090 (E_RNA) where: Base-Base interactions energy: -324.487 where: short stacking energy: -133.223 Base-Backbone interact. energy: -0.338 local terms energy: -143.035912 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -469.645798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.645798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.645798 (E_RNA) where: Base-Base interactions energy: -311.185 where: short stacking energy: -139.207 Base-Backbone interact. energy: -0.370 local terms energy: -158.091629 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -457.125477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.125477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.125477 (E_RNA) where: Base-Base interactions energy: -297.866 where: short stacking energy: -137.510 Base-Backbone interact. energy: -0.352 local terms energy: -158.907468 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -438.728011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.728011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.728011 (E_RNA) where: Base-Base interactions energy: -309.771 where: short stacking energy: -126.697 Base-Backbone interact. energy: 0.254 local terms energy: -129.210581 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -396.720065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.720065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.720065 (E_RNA) where: Base-Base interactions energy: -265.619 where: short stacking energy: -116.725 Base-Backbone interact. energy: -0.609 local terms energy: -130.491873 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -371.914469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.914469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.914469 (E_RNA) where: Base-Base interactions energy: -250.488 where: short stacking energy: -109.522 Base-Backbone interact. energy: -0.051 local terms energy: -121.375894 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -346.063717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.063717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.063717 (E_RNA) where: Base-Base interactions energy: -222.734 where: short stacking energy: -96.782 Base-Backbone interact. energy: -0.619 local terms energy: -122.711205 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -24.987 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: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -191.027833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.027833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.027833 (E_RNA) where: Base-Base interactions energy: -82.302 where: short stacking energy: -75.609 Base-Backbone interact. energy: 0.296 local terms energy: -109.021823 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -146.562732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.562732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.562732 (E_RNA) where: Base-Base interactions energy: -52.568 where: short stacking energy: -44.537 Base-Backbone interact. energy: -0.454 local terms energy: -93.540498 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -6.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -139.894885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.894885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.894885 (E_RNA) where: Base-Base interactions energy: -49.024 where: short stacking energy: -35.310 Base-Backbone interact. energy: -0.528 local terms energy: -90.343011 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: 0.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -476.650137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.650137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.650137 (E_RNA) where: Base-Base interactions energy: -321.859 where: short stacking energy: -152.416 Base-Backbone interact. energy: -1.000 local terms energy: -153.791224 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -23.947 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: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -458.763840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.763840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.763840 (E_RNA) where: Base-Base interactions energy: -306.442 where: short stacking energy: -146.513 Base-Backbone interact. energy: -0.998 local terms energy: -151.323107 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -24.490 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: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -453.973696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.973696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.973696 (E_RNA) where: Base-Base interactions energy: -298.266 where: short stacking energy: -126.707 Base-Backbone interact. energy: -1.150 local terms energy: -154.558170 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -20.141 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: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -425.452285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.452285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.452285 (E_RNA) where: Base-Base interactions energy: -277.319 where: short stacking energy: -121.749 Base-Backbone interact. energy: -0.739 local terms energy: -147.394041 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -415.729335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.729335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.729335 (E_RNA) where: Base-Base interactions energy: -277.343 where: short stacking energy: -125.931 Base-Backbone interact. energy: -0.547 local terms energy: -137.839859 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -367.286460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.286460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.286460 (E_RNA) where: Base-Base interactions energy: -253.475 where: short stacking energy: -107.169 Base-Backbone interact. energy: -0.844 local terms energy: -112.967473 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -30.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -313.728055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.728055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.728055 (E_RNA) where: Base-Base interactions energy: -197.210 where: short stacking energy: -93.514 Base-Backbone interact. energy: -0.636 local terms energy: -115.882324 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -23.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -176.716619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.716619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.716619 (E_RNA) where: Base-Base interactions energy: -73.963 where: short stacking energy: -52.267 Base-Backbone interact. energy: -0.909 local terms energy: -101.844463 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -1.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -137.033015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.033015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.033015 (E_RNA) where: Base-Base interactions energy: -50.448 where: short stacking energy: -37.013 Base-Backbone interact. energy: -0.414 local terms energy: -86.171530 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -15.550 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: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -128.682168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.682168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.682168 (E_RNA) where: Base-Base interactions energy: -40.044 where: short stacking energy: -35.445 Base-Backbone interact. energy: 0.656 local terms energy: -89.294375 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: 2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -487.676029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.676029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.676029 (E_RNA) where: Base-Base interactions energy: -321.456 where: short stacking energy: -143.501 Base-Backbone interact. energy: -0.156 local terms energy: -166.063585 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -41.726 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: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -458.058634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.058634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.058634 (E_RNA) where: Base-Base interactions energy: -309.656 where: short stacking energy: -138.405 Base-Backbone interact. energy: -0.042 local terms energy: -148.360939 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -469.119670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.119670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.119670 (E_RNA) where: Base-Base interactions energy: -323.667 where: short stacking energy: -137.054 Base-Backbone interact. energy: -0.497 local terms energy: -144.955604 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -41.927 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: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -431.655423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.655423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.655423 (E_RNA) where: Base-Base interactions energy: -286.933 where: short stacking energy: -129.007 Base-Backbone interact. energy: -0.530 local terms energy: -144.191790 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -32.653 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: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -426.315537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.315537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.315537 (E_RNA) where: Base-Base interactions energy: -287.403 where: short stacking energy: -134.967 Base-Backbone interact. energy: 0.252 local terms energy: -139.164364 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -390.461220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.461220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.461220 (E_RNA) where: Base-Base interactions energy: -246.326 where: short stacking energy: -102.814 Base-Backbone interact. energy: 1.083 local terms energy: -145.218298 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -33.353 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: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -327.250487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.250487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.250487 (E_RNA) where: Base-Base interactions energy: -203.266 where: short stacking energy: -99.298 Base-Backbone interact. energy: -0.658 local terms energy: -123.326361 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -27.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -160.185612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.185612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.185612 (E_RNA) where: Base-Base interactions energy: -76.457 where: short stacking energy: -53.854 Base-Backbone interact. energy: -0.468 local terms energy: -83.260733 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -5.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -173.083442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.083442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.083442 (E_RNA) where: Base-Base interactions energy: -91.244 where: short stacking energy: -55.435 Base-Backbone interact. energy: -0.081 local terms energy: -81.758717 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -12.666 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: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -136.453499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.453499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.453499 (E_RNA) where: Base-Base interactions energy: -44.923 where: short stacking energy: -40.028 Base-Backbone interact. energy: -0.940 local terms energy: -90.590802 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -3.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -475.545381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.545381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.545381 (E_RNA) where: Base-Base interactions energy: -322.045 where: short stacking energy: -153.838 Base-Backbone interact. energy: -0.723 local terms energy: -152.777475 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -42.841 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: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -464.993837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.993837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.993837 (E_RNA) where: Base-Base interactions energy: -311.425 where: short stacking energy: -142.126 Base-Backbone interact. energy: -0.129 local terms energy: -153.439441 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -17.446 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: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -461.859175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.859175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.859175 (E_RNA) where: Base-Base interactions energy: -316.461 where: short stacking energy: -133.346 Base-Backbone interact. energy: -0.571 local terms energy: -144.827132 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -451.354933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.354933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.354933 (E_RNA) where: Base-Base interactions energy: -310.213 where: short stacking energy: -128.048 Base-Backbone interact. energy: -0.808 local terms energy: -140.333758 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -393.711033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.711033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.711033 (E_RNA) where: Base-Base interactions energy: -270.568 where: short stacking energy: -116.248 Base-Backbone interact. energy: 2.868 local terms energy: -126.011941 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -397.799486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.799486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.799486 (E_RNA) where: Base-Base interactions energy: -271.242 where: short stacking energy: -116.877 Base-Backbone interact. energy: -0.291 local terms energy: -126.267268 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -328.329489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.329489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.329489 (E_RNA) where: Base-Base interactions energy: -201.907 where: short stacking energy: -103.958 Base-Backbone interact. energy: -0.877 local terms energy: -125.546018 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -179.874157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.874157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.874157 (E_RNA) where: Base-Base interactions energy: -80.765 where: short stacking energy: -65.662 Base-Backbone interact. energy: 0.792 local terms energy: -99.901320 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -13.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -168.885615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.885615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.885615 (E_RNA) where: Base-Base interactions energy: -71.570 where: short stacking energy: -53.650 Base-Backbone interact. energy: -1.206 local terms energy: -96.109642 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -12.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -130.571443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.571443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.571443 (E_RNA) where: Base-Base interactions energy: -46.374 where: short stacking energy: -32.503 Base-Backbone interact. energy: -0.313 local terms energy: -83.884407 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: 1.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -467.421668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.421668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.421668 (E_RNA) where: Base-Base interactions energy: -311.923 where: short stacking energy: -150.049 Base-Backbone interact. energy: -0.009 local terms energy: -155.490085 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -474.222043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.222043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.222043 (E_RNA) where: Base-Base interactions energy: -320.517 where: short stacking energy: -155.197 Base-Backbone interact. energy: -1.111 local terms energy: -152.594624 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -44.787 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: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -469.173381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.173381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.173381 (E_RNA) where: Base-Base interactions energy: -320.817 where: short stacking energy: -143.385 Base-Backbone interact. energy: 1.330 local terms energy: -149.686292 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -19.311 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: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -402.227417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.227417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.227417 (E_RNA) where: Base-Base interactions energy: -266.552 where: short stacking energy: -119.740 Base-Backbone interact. energy: 0.037 local terms energy: -135.712367 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -433.926339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.926339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.926339 (E_RNA) where: Base-Base interactions energy: -295.163 where: short stacking energy: -117.985 Base-Backbone interact. energy: -1.013 local terms energy: -137.750301 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -34.888 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: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -398.492180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.492180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.492180 (E_RNA) where: Base-Base interactions energy: -260.658 where: short stacking energy: -127.458 Base-Backbone interact. energy: -0.701 local terms energy: -137.132798 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -328.153408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.153408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.153408 (E_RNA) where: Base-Base interactions energy: -218.712 where: short stacking energy: -107.702 Base-Backbone interact. energy: -0.090 local terms energy: -109.352041 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -161.224236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.224236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.224236 (E_RNA) where: Base-Base interactions energy: -72.704 where: short stacking energy: -64.766 Base-Backbone interact. energy: -0.282 local terms energy: -88.238414 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -7.736 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: 171 Temperature: 1.300000 Total energy: -174.064259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.064259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.064259 (E_RNA) where: Base-Base interactions energy: -86.868 where: short stacking energy: -41.994 Base-Backbone interact. energy: -0.938 local terms energy: -86.258310 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -13.900 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: 171 Temperature: 1.350000 Total energy: -146.152687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.152687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.152687 (E_RNA) where: Base-Base interactions energy: -63.295 where: short stacking energy: -56.421 Base-Backbone interact. energy: -0.240 local terms energy: -82.617402 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -4.388 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: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -482.886853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.886853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.886853 (E_RNA) where: Base-Base interactions energy: -328.199 where: short stacking energy: -159.889 Base-Backbone interact. energy: -0.002 local terms energy: -154.685477 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -46.016 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: 172 Temperature: 0.950000 Total energy: -465.671700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.671700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.671700 (E_RNA) where: Base-Base interactions energy: -304.408 where: short stacking energy: -138.537 Base-Backbone interact. energy: -0.093 local terms energy: -161.170227 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -461.130722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.130722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.130722 (E_RNA) where: Base-Base interactions energy: -319.349 where: short stacking energy: -139.366 Base-Backbone interact. energy: 3.171 local terms energy: -144.953158 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -416.990529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.990529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.990529 (E_RNA) where: Base-Base interactions energy: -273.147 where: short stacking energy: -125.047 Base-Backbone interact. energy: -0.047 local terms energy: -143.796554 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -418.013427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.013427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.013427 (E_RNA) where: Base-Base interactions energy: -296.560 where: short stacking energy: -120.278 Base-Backbone interact. energy: -0.395 local terms energy: -121.058512 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -377.116311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.116311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.116311 (E_RNA) where: Base-Base interactions energy: -257.023 where: short stacking energy: -113.556 Base-Backbone interact. energy: 0.885 local terms energy: -120.979087 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -348.818258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.818258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.818258 (E_RNA) where: Base-Base interactions energy: -233.637 where: short stacking energy: -103.441 Base-Backbone interact. energy: -0.706 local terms energy: -114.475029 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -26.059 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: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -153.158704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.158704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.158704 (E_RNA) where: Base-Base interactions energy: -60.401 where: short stacking energy: -58.368 Base-Backbone interact. energy: -0.691 local terms energy: -92.066450 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -9.887 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: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -192.659936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.659936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.659936 (E_RNA) where: Base-Base interactions energy: -99.795 where: short stacking energy: -55.037 Base-Backbone interact. energy: -0.203 local terms energy: -92.661644 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -8.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -141.737635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.737635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.737635 (E_RNA) where: Base-Base interactions energy: -49.030 where: short stacking energy: -48.739 Base-Backbone interact. energy: 0.612 local terms energy: -93.319455 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -16.580 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: 173 Temperature: 0.900000 Total energy: -484.381321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.381321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.381321 (E_RNA) where: Base-Base interactions energy: -322.816 where: short stacking energy: -149.909 Base-Backbone interact. energy: -0.275 local terms energy: -161.290490 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -470.167127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.167127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.167127 (E_RNA) where: Base-Base interactions energy: -319.120 where: short stacking energy: -150.337 Base-Backbone interact. energy: -0.028 local terms energy: -151.018833 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -45.719 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: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -473.266060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.266060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.266060 (E_RNA) where: Base-Base interactions energy: -325.957 where: short stacking energy: -138.467 Base-Backbone interact. energy: -0.671 local terms energy: -146.637851 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -44.490 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: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -425.846647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.846647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.846647 (E_RNA) where: Base-Base interactions energy: -300.154 where: short stacking energy: -118.132 Base-Backbone interact. energy: -0.168 local terms energy: -125.524325 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -30.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -401.248901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.248901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.248901 (E_RNA) where: Base-Base interactions energy: -265.244 where: short stacking energy: -118.728 Base-Backbone interact. energy: 0.067 local terms energy: -136.072548 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -368.018446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.018446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.018446 (E_RNA) where: Base-Base interactions energy: -252.954 where: short stacking energy: -106.449 Base-Backbone interact. energy: -1.014 local terms energy: -114.050454 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -30.665 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: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -362.457744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.457744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.457744 (E_RNA) where: Base-Base interactions energy: -252.360 where: short stacking energy: -110.703 Base-Backbone interact. energy: -0.786 local terms energy: -109.311573 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -33.139 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: 173 Temperature: 1.250000 Total energy: -154.348078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.348078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.348078 (E_RNA) where: Base-Base interactions energy: -66.274 where: short stacking energy: -49.677 Base-Backbone interact. energy: -0.181 local terms energy: -87.893924 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -13.120 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: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -176.969385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.969385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.969385 (E_RNA) where: Base-Base interactions energy: -85.706 where: short stacking energy: -53.376 Base-Backbone interact. energy: -1.403 local terms energy: -89.860372 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: 0.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -136.033135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.033135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.033135 (E_RNA) where: Base-Base interactions energy: -48.163 where: short stacking energy: -40.058 Base-Backbone interact. energy: -0.373 local terms energy: -87.496942 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -6.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -479.801671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.801671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.801671 (E_RNA) where: Base-Base interactions energy: -321.576 where: short stacking energy: -151.648 Base-Backbone interact. energy: -0.754 local terms energy: -157.471849 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -22.360 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: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -463.792028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.792028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.792028 (E_RNA) where: Base-Base interactions energy: -303.405 where: short stacking energy: -136.816 Base-Backbone interact. energy: -0.054 local terms energy: -160.333722 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -451.572317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.572317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.572317 (E_RNA) where: Base-Base interactions energy: -313.994 where: short stacking energy: -127.575 Base-Backbone interact. energy: 1.110 local terms energy: -138.688198 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -430.002134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.002134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.002134 (E_RNA) where: Base-Base interactions energy: -294.214 where: short stacking energy: -129.685 Base-Backbone interact. energy: -0.964 local terms energy: -134.823444 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -33.538 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: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -344.427539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.427539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.427539 (E_RNA) where: Base-Base interactions energy: -230.856 where: short stacking energy: -104.271 Base-Backbone interact. energy: -0.381 local terms energy: -113.190721 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -21.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -391.098947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.098947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.098947 (E_RNA) where: Base-Base interactions energy: -251.309 where: short stacking energy: -100.622 Base-Backbone interact. energy: -0.210 local terms energy: -139.580502 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -363.991661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.991661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.991661 (E_RNA) where: Base-Base interactions energy: -242.981 where: short stacking energy: -101.400 Base-Backbone interact. energy: -0.268 local terms energy: -120.742896 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -143.289770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.289770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.289770 (E_RNA) where: Base-Base interactions energy: -59.314 where: short stacking energy: -32.456 Base-Backbone interact. energy: -0.252 local terms energy: -83.723631 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: 3.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -176.850389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.850389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.850389 (E_RNA) where: Base-Base interactions energy: -91.328 where: short stacking energy: -52.602 Base-Backbone interact. energy: 3.725 local terms energy: -89.247376 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -5.877 tors. eta vs tors. theta energy: -3.942 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: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -177.973148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.973148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.973148 (E_RNA) where: Base-Base interactions energy: -97.295 where: short stacking energy: -42.663 Base-Backbone interact. energy: -0.542 local terms energy: -80.135600 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -9.684 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: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -479.218321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.218321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.218321 (E_RNA) where: Base-Base interactions energy: -323.215 where: short stacking energy: -142.876 Base-Backbone interact. energy: -0.028 local terms energy: -155.974870 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -20.825 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: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -462.335644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.335644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.335644 (E_RNA) where: Base-Base interactions energy: -310.594 where: short stacking energy: -139.093 Base-Backbone interact. energy: -0.073 local terms energy: -151.669029 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -465.551286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.551286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.551286 (E_RNA) where: Base-Base interactions energy: -311.885 where: short stacking energy: -148.009 Base-Backbone interact. energy: -0.857 local terms energy: -152.809956 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -436.275002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.275002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.275002 (E_RNA) where: Base-Base interactions energy: -297.582 where: short stacking energy: -122.108 Base-Backbone interact. energy: -0.585 local terms energy: -138.107924 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -425.722091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.722091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.722091 (E_RNA) where: Base-Base interactions energy: -291.098 where: short stacking energy: -132.898 Base-Backbone interact. energy: -0.024 local terms energy: -134.600431 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -425.932059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.932059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.932059 (E_RNA) where: Base-Base interactions energy: -288.616 where: short stacking energy: -134.221 Base-Backbone interact. energy: -0.120 local terms energy: -137.196118 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -351.505217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.505217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.505217 (E_RNA) where: Base-Base interactions energy: -231.998 where: short stacking energy: -111.114 Base-Backbone interact. energy: -0.074 local terms energy: -119.433816 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -33.222 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: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -147.140260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.140260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.140260 (E_RNA) where: Base-Base interactions energy: -56.796 where: short stacking energy: -44.569 Base-Backbone interact. energy: -0.139 local terms energy: -90.205145 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -1.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -161.985206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.985206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.985206 (E_RNA) where: Base-Base interactions energy: -66.140 where: short stacking energy: -44.749 Base-Backbone interact. energy: -0.462 local terms energy: -95.383051 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -10.969 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: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -137.191798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.191798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.191798 (E_RNA) where: Base-Base interactions energy: -46.789 where: short stacking energy: -46.789 Base-Backbone interact. energy: 1.121 local terms energy: -91.524633 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: 4.297 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: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -477.262755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.262755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.262755 (E_RNA) where: Base-Base interactions energy: -318.597 where: short stacking energy: -146.661 Base-Backbone interact. energy: -0.483 local terms energy: -158.182582 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -482.401867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.401867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.401867 (E_RNA) where: Base-Base interactions energy: -323.349 where: short stacking energy: -148.553 Base-Backbone interact. energy: -0.123 local terms energy: -158.929843 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -46.285 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: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -452.997915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.997915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.997915 (E_RNA) where: Base-Base interactions energy: -310.109 where: short stacking energy: -142.202 Base-Backbone interact. energy: -0.290 local terms energy: -142.598873 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -420.052999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.052999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.052999 (E_RNA) where: Base-Base interactions energy: -283.233 where: short stacking energy: -113.927 Base-Backbone interact. energy: -0.071 local terms energy: -136.749320 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -31.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -444.607646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.607646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.607646 (E_RNA) where: Base-Base interactions energy: -302.101 where: short stacking energy: -136.330 Base-Backbone interact. energy: 0.341 local terms energy: -142.847687 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -18.438 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: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -405.225969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.225969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.225969 (E_RNA) where: Base-Base interactions energy: -286.096 where: short stacking energy: -115.508 Base-Backbone interact. energy: -0.275 local terms energy: -118.855024 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -14.783 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: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -353.556250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.556250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.556250 (E_RNA) where: Base-Base interactions energy: -225.645 where: short stacking energy: -107.479 Base-Backbone interact. energy: -0.066 local terms energy: -127.845237 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -33.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -183.490961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.490961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.490961 (E_RNA) where: Base-Base interactions energy: -87.313 where: short stacking energy: -51.646 Base-Backbone interact. energy: -0.922 local terms energy: -95.256470 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -6.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -151.690625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.690625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.690625 (E_RNA) where: Base-Base interactions energy: -65.456 where: short stacking energy: -44.182 Base-Backbone interact. energy: -0.614 local terms energy: -85.620748 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: 2.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -134.831992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.831992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.831992 (E_RNA) where: Base-Base interactions energy: -48.923 where: short stacking energy: -36.891 Base-Backbone interact. energy: -0.042 local terms energy: -85.866943 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -6.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -492.474369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.474369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.474369 (E_RNA) where: Base-Base interactions energy: -327.214 where: short stacking energy: -151.353 Base-Backbone interact. energy: -0.005 local terms energy: -165.255877 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -480.061325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.061325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.061325 (E_RNA) where: Base-Base interactions energy: -325.728 where: short stacking energy: -147.806 Base-Backbone interact. energy: -0.782 local terms energy: -153.551387 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -438.410780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.410780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.410780 (E_RNA) where: Base-Base interactions energy: -302.751 where: short stacking energy: -133.943 Base-Backbone interact. energy: -0.359 local terms energy: -135.301212 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -453.028362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.028362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.028362 (E_RNA) where: Base-Base interactions energy: -303.704 where: short stacking energy: -138.385 Base-Backbone interact. energy: -0.619 local terms energy: -148.705284 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -47.541 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: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -426.347381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.347381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.347381 (E_RNA) where: Base-Base interactions energy: -291.202 where: short stacking energy: -117.193 Base-Backbone interact. energy: -0.147 local terms energy: -134.997416 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -32.788 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: 177 Temperature: 1.150000 Total energy: -377.361294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.361294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.361294 (E_RNA) where: Base-Base interactions energy: -245.293 where: short stacking energy: -105.594 Base-Backbone interact. energy: -1.350 local terms energy: -130.717673 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -377.600136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.600136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.600136 (E_RNA) where: Base-Base interactions energy: -256.906 where: short stacking energy: -112.665 Base-Backbone interact. energy: -0.036 local terms energy: -120.659008 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -29.582 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: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -177.960404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.960404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.960404 (E_RNA) where: Base-Base interactions energy: -68.759 where: short stacking energy: -57.051 Base-Backbone interact. energy: 0.268 local terms energy: -109.469480 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -17.128 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: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -132.633602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.633602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.633602 (E_RNA) where: Base-Base interactions energy: -49.555 where: short stacking energy: -47.613 Base-Backbone interact. energy: -0.041 local terms energy: -83.038329 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -5.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -132.943811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.943811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.943811 (E_RNA) where: Base-Base interactions energy: -48.913 where: short stacking energy: -35.662 Base-Backbone interact. energy: -1.050 local terms energy: -82.981159 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: 3.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -477.843499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.843499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.843499 (E_RNA) where: Base-Base interactions energy: -321.380 where: short stacking energy: -154.367 Base-Backbone interact. energy: 2.570 local terms energy: -159.033098 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -468.305011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.305011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.305011 (E_RNA) where: Base-Base interactions energy: -314.659 where: short stacking energy: -148.192 Base-Backbone interact. energy: -0.343 local terms energy: -153.303567 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -41.660 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: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -450.192505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.192505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.192505 (E_RNA) where: Base-Base interactions energy: -296.197 where: short stacking energy: -135.168 Base-Backbone interact. energy: -0.050 local terms energy: -153.945444 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -42.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -436.197395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.197395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.197395 (E_RNA) where: Base-Base interactions energy: -286.107 where: short stacking energy: -128.381 Base-Backbone interact. energy: -0.633 local terms energy: -149.457061 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -17.459 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: 178 Temperature: 1.100000 Total energy: -401.119007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.119007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.119007 (E_RNA) where: Base-Base interactions energy: -266.023 where: short stacking energy: -120.433 Base-Backbone interact. energy: 0.090 local terms energy: -135.185971 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -405.413928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.413928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.413928 (E_RNA) where: Base-Base interactions energy: -282.764 where: short stacking energy: -117.390 Base-Backbone interact. energy: -0.450 local terms energy: -122.199880 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -27.044 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: 178 Temperature: 1.200000 Total energy: -380.699932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.699932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.699932 (E_RNA) where: Base-Base interactions energy: -258.181 where: short stacking energy: -96.348 Base-Backbone interact. energy: -0.469 local terms energy: -122.050544 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -29.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -152.700419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.700419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.700419 (E_RNA) where: Base-Base interactions energy: -52.069 where: short stacking energy: -41.453 Base-Backbone interact. energy: -0.148 local terms energy: -100.483870 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -5.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -142.397231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.397231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.397231 (E_RNA) where: Base-Base interactions energy: -52.191 where: short stacking energy: -40.423 Base-Backbone interact. energy: -0.732 local terms energy: -89.474162 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: 3.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -132.121422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.121422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.121422 (E_RNA) where: Base-Base interactions energy: -56.944 where: short stacking energy: -34.344 Base-Backbone interact. energy: 2.357 local terms energy: -77.535155 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -12.118 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -0.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -468.814110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.814110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.814110 (E_RNA) where: Base-Base interactions energy: -311.791 where: short stacking energy: -141.416 Base-Backbone interact. energy: -0.202 local terms energy: -156.820890 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -452.813044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.813044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.813044 (E_RNA) where: Base-Base interactions energy: -307.548 where: short stacking energy: -130.535 Base-Backbone interact. energy: 0.803 local terms energy: -146.068575 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -453.212891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.212891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.212891 (E_RNA) where: Base-Base interactions energy: -308.852 where: short stacking energy: -137.006 Base-Backbone interact. energy: -0.199 local terms energy: -144.161707 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -20.642 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: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -423.036100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.036100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.036100 (E_RNA) where: Base-Base interactions energy: -291.608 where: short stacking energy: -123.366 Base-Backbone interact. energy: -0.041 local terms energy: -131.386515 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -32.286 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: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -443.315068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.315068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.315068 (E_RNA) where: Base-Base interactions energy: -295.218 where: short stacking energy: -129.537 Base-Backbone interact. energy: -0.101 local terms energy: -147.995726 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -396.184079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.184079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.184079 (E_RNA) where: Base-Base interactions energy: -272.709 where: short stacking energy: -119.855 Base-Backbone interact. energy: 2.560 local terms energy: -126.034214 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -30.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -376.214165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.214165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.214165 (E_RNA) where: Base-Base interactions energy: -263.856 where: short stacking energy: -111.033 Base-Backbone interact. energy: -0.139 local terms energy: -112.219148 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -29.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -154.500127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.500127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.500127 (E_RNA) where: Base-Base interactions energy: -62.223 where: short stacking energy: -52.005 Base-Backbone interact. energy: -0.314 local terms energy: -91.963438 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -6.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -141.979355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.979355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.979355 (E_RNA) where: Base-Base interactions energy: -50.032 where: short stacking energy: -42.126 Base-Backbone interact. energy: -0.478 local terms energy: -91.469324 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -2.650 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: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -136.763561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.763561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.763561 (E_RNA) where: Base-Base interactions energy: -46.684 where: short stacking energy: -44.856 Base-Backbone interact. energy: -0.823 local terms energy: -89.257433 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -2.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -464.064176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.064176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.064176 (E_RNA) where: Base-Base interactions energy: -313.574 where: short stacking energy: -141.820 Base-Backbone interact. energy: -0.021 local terms energy: -150.469128 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -478.710647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.710647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.710647 (E_RNA) where: Base-Base interactions energy: -326.431 where: short stacking energy: -153.229 Base-Backbone interact. energy: -0.421 local terms energy: -151.858831 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -18.312 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: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -436.709371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.709371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.709371 (E_RNA) where: Base-Base interactions energy: -303.526 where: short stacking energy: -127.933 Base-Backbone interact. energy: 0.999 local terms energy: -134.181765 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -450.287158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.287158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.287158 (E_RNA) where: Base-Base interactions energy: -304.654 where: short stacking energy: -141.354 Base-Backbone interact. energy: -0.776 local terms energy: -144.857243 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -429.849868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.849868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.849868 (E_RNA) where: Base-Base interactions energy: -293.471 where: short stacking energy: -130.247 Base-Backbone interact. energy: -0.483 local terms energy: -135.895974 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -400.765165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.765165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.765165 (E_RNA) where: Base-Base interactions energy: -274.162 where: short stacking energy: -119.039 Base-Backbone interact. energy: 0.552 local terms energy: -127.154902 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -18.617 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: 180 Temperature: 1.200000 Total energy: -392.707506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.707506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.707506 (E_RNA) where: Base-Base interactions energy: -260.708 where: short stacking energy: -118.907 Base-Backbone interact. energy: -1.091 local terms energy: -130.908866 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -192.455746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.455746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.455746 (E_RNA) where: Base-Base interactions energy: -98.841 where: short stacking energy: -51.028 Base-Backbone interact. energy: 0.425 local terms energy: -94.039777 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -4.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -143.165047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.165047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.165047 (E_RNA) where: Base-Base interactions energy: -58.540 where: short stacking energy: -50.654 Base-Backbone interact. energy: -0.327 local terms energy: -84.297506 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -4.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -139.260169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.260169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.260169 (E_RNA) where: Base-Base interactions energy: -49.722 where: short stacking energy: -44.863 Base-Backbone interact. energy: -0.196 local terms energy: -89.342186 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -9.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -479.748498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.748498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.748498 (E_RNA) where: Base-Base interactions energy: -317.713 where: short stacking energy: -147.680 Base-Backbone interact. energy: -0.112 local terms energy: -161.923090 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -466.248755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.248755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.248755 (E_RNA) where: Base-Base interactions energy: -319.121 where: short stacking energy: -139.045 Base-Backbone interact. energy: -0.098 local terms energy: -147.029856 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -39.442 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: 181 Temperature: 1.000000 Total energy: -428.812972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.812972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.812972 (E_RNA) where: Base-Base interactions energy: -287.229 where: short stacking energy: -122.919 Base-Backbone interact. energy: -0.538 local terms energy: -141.046126 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -446.944908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.944908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.944908 (E_RNA) where: Base-Base interactions energy: -305.570 where: short stacking energy: -143.168 Base-Backbone interact. energy: 0.759 local terms energy: -142.134403 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -428.373828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.373828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.373828 (E_RNA) where: Base-Base interactions energy: -290.143 where: short stacking energy: -128.791 Base-Backbone interact. energy: -0.884 local terms energy: -137.347676 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -383.170535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.170535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.170535 (E_RNA) where: Base-Base interactions energy: -258.588 where: short stacking energy: -109.146 Base-Backbone interact. energy: -0.175 local terms energy: -124.406983 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -32.123 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: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -357.462720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.462720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.462720 (E_RNA) where: Base-Base interactions energy: -235.437 where: short stacking energy: -99.881 Base-Backbone interact. energy: -0.198 local terms energy: -121.827705 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -25.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -217.124829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.124829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.124829 (E_RNA) where: Base-Base interactions energy: -113.721 where: short stacking energy: -65.076 Base-Backbone interact. energy: -1.552 local terms energy: -101.851970 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -14.876 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: 181 Temperature: 1.300000 Total energy: -152.421993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.421993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.421993 (E_RNA) where: Base-Base interactions energy: -57.653 where: short stacking energy: -54.261 Base-Backbone interact. energy: -0.203 local terms energy: -94.565658 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -11.088 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: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -122.907136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.907136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.907136 (E_RNA) where: Base-Base interactions energy: -48.586 where: short stacking energy: -44.057 Base-Backbone interact. energy: -0.137 local terms energy: -74.183251 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: 4.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -475.775352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.775352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.775352 (E_RNA) where: Base-Base interactions energy: -320.692 where: short stacking energy: -151.633 Base-Backbone interact. energy: -0.382 local terms energy: -154.700536 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -46.230 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: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -469.646736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.646736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.646736 (E_RNA) where: Base-Base interactions energy: -315.704 where: short stacking energy: -137.273 Base-Backbone interact. energy: -0.729 local terms energy: -153.213588 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -48.018 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: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -456.381089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.381089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.381089 (E_RNA) where: Base-Base interactions energy: -314.004 where: short stacking energy: -130.707 Base-Backbone interact. energy: -0.363 local terms energy: -142.014169 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -40.333 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: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -420.347407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.347407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.347407 (E_RNA) where: Base-Base interactions energy: -282.875 where: short stacking energy: -122.718 Base-Backbone interact. energy: -0.068 local terms energy: -137.404292 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -437.940729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.940729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.940729 (E_RNA) where: Base-Base interactions energy: -291.167 where: short stacking energy: -126.060 Base-Backbone interact. energy: -0.374 local terms energy: -146.399508 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -34.095 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: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -403.707710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.707710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.707710 (E_RNA) where: Base-Base interactions energy: -273.933 where: short stacking energy: -113.084 Base-Backbone interact. energy: 0.576 local terms energy: -130.350589 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -32.867 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: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -349.578133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.578133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.578133 (E_RNA) where: Base-Base interactions energy: -233.198 where: short stacking energy: -104.594 Base-Backbone interact. energy: -0.705 local terms energy: -115.675375 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -174.946300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.946300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.946300 (E_RNA) where: Base-Base interactions energy: -91.523 where: short stacking energy: -40.191 Base-Backbone interact. energy: 0.190 local terms energy: -83.613923 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -14.714 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: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -128.703519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.703519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.703519 (E_RNA) where: Base-Base interactions energy: -44.711 where: short stacking energy: -38.400 Base-Backbone interact. energy: -0.220 local terms energy: -83.772492 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: -5.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -133.418004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.418004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.418004 (E_RNA) where: Base-Base interactions energy: -55.864 where: short stacking energy: -46.134 Base-Backbone interact. energy: 0.632 local terms energy: -78.185922 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -10.836 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -3.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -469.110346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.110346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.110346 (E_RNA) where: Base-Base interactions energy: -310.201 where: short stacking energy: -146.047 Base-Backbone interact. energy: -0.064 local terms energy: -158.844848 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -470.611850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.611850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.611850 (E_RNA) where: Base-Base interactions energy: -318.021 where: short stacking energy: -141.558 Base-Backbone interact. energy: -0.182 local terms energy: -152.408819 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -15.083 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: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -458.245785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.245785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.245785 (E_RNA) where: Base-Base interactions energy: -307.561 where: short stacking energy: -138.077 Base-Backbone interact. energy: -0.074 local terms energy: -150.610514 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -43.676 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: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -434.393201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.393201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.393201 (E_RNA) where: Base-Base interactions energy: -298.330 where: short stacking energy: -132.436 Base-Backbone interact. energy: -1.183 local terms energy: -134.880295 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -31.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -421.748990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.748990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.748990 (E_RNA) where: Base-Base interactions energy: -299.416 where: short stacking energy: -134.591 Base-Backbone interact. energy: -0.115 local terms energy: -122.217816 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -24.016 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: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -393.962018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.962018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.962018 (E_RNA) where: Base-Base interactions energy: -269.875 where: short stacking energy: -119.822 Base-Backbone interact. energy: -0.179 local terms energy: -123.908044 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -24.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -349.493080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.493080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.493080 (E_RNA) where: Base-Base interactions energy: -233.701 where: short stacking energy: -91.599 Base-Backbone interact. energy: -0.206 local terms energy: -115.585601 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -26.479 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: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -214.215295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.215295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.215295 (E_RNA) where: Base-Base interactions energy: -125.322 where: short stacking energy: -50.686 Base-Backbone interact. energy: -1.550 local terms energy: -87.343635 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -3.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -150.204922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.204922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.204922 (E_RNA) where: Base-Base interactions energy: -64.357 where: short stacking energy: -41.820 Base-Backbone interact. energy: -0.779 local terms energy: -85.069564 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: 0.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -129.959597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.959597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.959597 (E_RNA) where: Base-Base interactions energy: -52.970 where: short stacking energy: -40.431 Base-Backbone interact. energy: -0.445 local terms energy: -76.544390 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -1.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -486.403708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.403708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.403708 (E_RNA) where: Base-Base interactions energy: -325.738 where: short stacking energy: -157.782 Base-Backbone interact. energy: -1.011 local terms energy: -159.654765 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -44.402 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: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -471.290109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.290109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.290109 (E_RNA) where: Base-Base interactions energy: -316.968 where: short stacking energy: -145.058 Base-Backbone interact. energy: 0.750 local terms energy: -155.072045 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -41.355 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: 184 Temperature: 1.000000 Total energy: -452.944042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.944042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.944042 (E_RNA) where: Base-Base interactions energy: -304.564 where: short stacking energy: -134.252 Base-Backbone interact. energy: -0.077 local terms energy: -148.302422 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -446.603488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.603488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.603488 (E_RNA) where: Base-Base interactions energy: -299.156 where: short stacking energy: -136.800 Base-Backbone interact. energy: -1.002 local terms energy: -146.445325 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -431.530111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.530111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.530111 (E_RNA) where: Base-Base interactions energy: -297.621 where: short stacking energy: -128.778 Base-Backbone interact. energy: -0.392 local terms energy: -133.516823 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -410.488221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.488221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.488221 (E_RNA) where: Base-Base interactions energy: -277.887 where: short stacking energy: -113.142 Base-Backbone interact. energy: -0.140 local terms energy: -132.460843 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -39.426 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: 184 Temperature: 1.200000 Total energy: -341.616491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.616491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.616491 (E_RNA) where: Base-Base interactions energy: -230.756 where: short stacking energy: -93.721 Base-Backbone interact. energy: -0.422 local terms energy: -110.438622 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -25.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -207.284945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.284945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.284945 (E_RNA) where: Base-Base interactions energy: -108.275 where: short stacking energy: -58.836 Base-Backbone interact. energy: -0.433 local terms energy: -98.577462 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -8.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -152.563758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.563758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.563758 (E_RNA) where: Base-Base interactions energy: -69.265 where: short stacking energy: -62.032 Base-Backbone interact. energy: -0.150 local terms energy: -83.148495 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -8.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -148.470773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.470773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.470773 (E_RNA) where: Base-Base interactions energy: -67.129 where: short stacking energy: -39.251 Base-Backbone interact. energy: 0.693 local terms energy: -82.035110 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: 1.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -493.591304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.591304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.591304 (E_RNA) where: Base-Base interactions energy: -337.119 where: short stacking energy: -151.808 Base-Backbone interact. energy: -1.021 local terms energy: -155.451829 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -467.387429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.387429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.387429 (E_RNA) where: Base-Base interactions energy: -311.348 where: short stacking energy: -136.419 Base-Backbone interact. energy: -0.049 local terms energy: -155.990492 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -458.532213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.532213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.532213 (E_RNA) where: Base-Base interactions energy: -303.659 where: short stacking energy: -142.107 Base-Backbone interact. energy: -0.042 local terms energy: -154.831913 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -20.909 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: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -442.332911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.332911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.332911 (E_RNA) where: Base-Base interactions energy: -302.312 where: short stacking energy: -146.525 Base-Backbone interact. energy: -0.016 local terms energy: -140.004500 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -424.568452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.568452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.568452 (E_RNA) where: Base-Base interactions energy: -298.851 where: short stacking energy: -133.355 Base-Backbone interact. energy: -0.281 local terms energy: -125.437070 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -404.737152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.737152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.737152 (E_RNA) where: Base-Base interactions energy: -283.668 where: short stacking energy: -123.553 Base-Backbone interact. energy: -0.187 local terms energy: -120.881429 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -16.489 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: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -323.141298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.141298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.141298 (E_RNA) where: Base-Base interactions energy: -216.281 where: short stacking energy: -95.736 Base-Backbone interact. energy: 1.687 local terms energy: -108.547597 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -19.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -168.152193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.152193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.152193 (E_RNA) where: Base-Base interactions energy: -74.317 where: short stacking energy: -59.564 Base-Backbone interact. energy: 1.712 local terms energy: -95.547278 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -3.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -140.012097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.012097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.012097 (E_RNA) where: Base-Base interactions energy: -60.711 where: short stacking energy: -44.519 Base-Backbone interact. energy: -1.504 local terms energy: -77.797127 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: 6.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -163.536381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.536381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.536381 (E_RNA) where: Base-Base interactions energy: -83.816 where: short stacking energy: -46.664 Base-Backbone interact. energy: -1.434 local terms energy: -78.286209 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -3.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -477.011452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.011452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.011452 (E_RNA) where: Base-Base interactions energy: -322.930 where: short stacking energy: -150.880 Base-Backbone interact. energy: -1.593 local terms energy: -152.488548 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -43.922 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: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -465.667817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.667817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.667817 (E_RNA) where: Base-Base interactions energy: -321.598 where: short stacking energy: -138.644 Base-Backbone interact. energy: -0.347 local terms energy: -143.723006 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -447.094968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.094968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.094968 (E_RNA) where: Base-Base interactions energy: -306.657 where: short stacking energy: -145.458 Base-Backbone interact. energy: -0.021 local terms energy: -140.416172 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -37.304 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: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -452.674919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.674919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.674919 (E_RNA) where: Base-Base interactions energy: -308.554 where: short stacking energy: -139.590 Base-Backbone interact. energy: -0.103 local terms energy: -144.018348 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -419.013208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.013208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.013208 (E_RNA) where: Base-Base interactions energy: -278.442 where: short stacking energy: -120.661 Base-Backbone interact. energy: -1.256 local terms energy: -139.314414 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -409.775692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.775692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.775692 (E_RNA) where: Base-Base interactions energy: -300.538 where: short stacking energy: -125.322 Base-Backbone interact. energy: 1.831 local terms energy: -111.069056 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -28.561 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: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -327.247122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.247122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.247122 (E_RNA) where: Base-Base interactions energy: -220.089 where: short stacking energy: -105.221 Base-Backbone interact. energy: -0.277 local terms energy: -106.881260 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -24.241 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: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -160.939470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.939470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.939470 (E_RNA) where: Base-Base interactions energy: -69.548 where: short stacking energy: -56.909 Base-Backbone interact. energy: -0.191 local terms energy: -91.200677 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -6.655 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: 186 Temperature: 1.300000 Total energy: -149.291534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.291534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.291534 (E_RNA) where: Base-Base interactions energy: -58.979 where: short stacking energy: -43.447 Base-Backbone interact. energy: -0.567 local terms energy: -89.745926 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: 1.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -154.328477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.328477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.328477 (E_RNA) where: Base-Base interactions energy: -52.183 where: short stacking energy: -46.472 Base-Backbone interact. energy: -0.150 local terms energy: -101.995420 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -4.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -480.746330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.746330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.746330 (E_RNA) where: Base-Base interactions energy: -327.125 where: short stacking energy: -152.424 Base-Backbone interact. energy: 0.423 local terms energy: -154.044870 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -46.839 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: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -469.026130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.026130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.026130 (E_RNA) where: Base-Base interactions energy: -310.862 where: short stacking energy: -137.851 Base-Backbone interact. energy: -0.140 local terms energy: -158.023442 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -21.876 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: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -449.314217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.314217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.314217 (E_RNA) where: Base-Base interactions energy: -310.706 where: short stacking energy: -148.808 Base-Backbone interact. energy: -0.002 local terms energy: -138.606150 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -424.212233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.212233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.212233 (E_RNA) where: Base-Base interactions energy: -278.487 where: short stacking energy: -123.840 Base-Backbone interact. energy: -0.280 local terms energy: -145.445586 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -33.885 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: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -440.052741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.052741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.052741 (E_RNA) where: Base-Base interactions energy: -300.262 where: short stacking energy: -122.659 Base-Backbone interact. energy: -0.003 local terms energy: -139.787293 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -34.002 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: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -408.890286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.890286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.890286 (E_RNA) where: Base-Base interactions energy: -287.128 where: short stacking energy: -114.709 Base-Backbone interact. energy: -0.161 local terms energy: -121.602026 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -36.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -307.148216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.148216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.148216 (E_RNA) where: Base-Base interactions energy: -192.389 where: short stacking energy: -90.603 Base-Backbone interact. energy: 0.078 local terms energy: -114.837883 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -27.647 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: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -168.101007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.101007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.101007 (E_RNA) where: Base-Base interactions energy: -68.178 where: short stacking energy: -66.694 Base-Backbone interact. energy: 2.424 local terms energy: -102.347240 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -12.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -125.751908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.751908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.751908 (E_RNA) where: Base-Base interactions energy: -38.168 where: short stacking energy: -38.168 Base-Backbone interact. energy: -0.423 local terms energy: -87.161185 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -15.615 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: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -125.441531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.441531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.441531 (E_RNA) where: Base-Base interactions energy: -48.352 where: short stacking energy: -32.364 Base-Backbone interact. energy: -0.759 local terms energy: -76.330449 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -14.464 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: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -475.907966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.907966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.907966 (E_RNA) where: Base-Base interactions energy: -325.872 where: short stacking energy: -144.072 Base-Backbone interact. energy: -1.069 local terms energy: -148.966238 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -476.856508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.856508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.856508 (E_RNA) where: Base-Base interactions energy: -325.893 where: short stacking energy: -144.525 Base-Backbone interact. energy: -0.835 local terms energy: -150.129290 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -450.887314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.887314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.887314 (E_RNA) where: Base-Base interactions energy: -309.673 where: short stacking energy: -136.949 Base-Backbone interact. energy: -0.295 local terms energy: -140.919990 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -418.753783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.753783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.753783 (E_RNA) where: Base-Base interactions energy: -283.086 where: short stacking energy: -125.171 Base-Backbone interact. energy: -0.184 local terms energy: -135.483800 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -436.076735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.076735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.076735 (E_RNA) where: Base-Base interactions energy: -292.919 where: short stacking energy: -129.190 Base-Backbone interact. energy: -0.629 local terms energy: -142.529351 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -21.435 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: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -380.716972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.716972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.716972 (E_RNA) where: Base-Base interactions energy: -256.084 where: short stacking energy: -109.156 Base-Backbone interact. energy: -0.601 local terms energy: -124.031716 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -30.053 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: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -263.982682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.982682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.982682 (E_RNA) where: Base-Base interactions energy: -156.341 where: short stacking energy: -81.212 Base-Backbone interact. energy: -0.160 local terms energy: -107.481101 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -190.506990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.506990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.506990 (E_RNA) where: Base-Base interactions energy: -105.981 where: short stacking energy: -63.860 Base-Backbone interact. energy: 2.189 local terms energy: -86.715708 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -11.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -140.918857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.918857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.918857 (E_RNA) where: Base-Base interactions energy: -53.286 where: short stacking energy: -40.146 Base-Backbone interact. energy: -0.426 local terms energy: -87.207109 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -5.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -147.244565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.244565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.244565 (E_RNA) where: Base-Base interactions energy: -49.818 where: short stacking energy: -49.818 Base-Backbone interact. energy: 0.650 local terms energy: -98.076360 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -7.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -479.675170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.675170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.675170 (E_RNA) where: Base-Base interactions energy: -322.751 where: short stacking energy: -145.844 Base-Backbone interact. energy: -0.101 local terms energy: -156.822945 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -47.781 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: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -458.944341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.944341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.944341 (E_RNA) where: Base-Base interactions energy: -301.651 where: short stacking energy: -138.224 Base-Backbone interact. energy: -0.679 local terms energy: -156.613688 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -45.961 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: 189 Temperature: 1.000000 Total energy: -439.745268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.745268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.745268 (E_RNA) where: Base-Base interactions energy: -301.318 where: short stacking energy: -138.828 Base-Backbone interact. energy: -0.090 local terms energy: -138.337287 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -37.572 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: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -442.558661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.558661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.558661 (E_RNA) where: Base-Base interactions energy: -295.742 where: short stacking energy: -135.109 Base-Backbone interact. energy: -0.290 local terms energy: -146.526784 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -24.324 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: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -403.713698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.713698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.713698 (E_RNA) where: Base-Base interactions energy: -266.280 where: short stacking energy: -114.845 Base-Backbone interact. energy: 0.278 local terms energy: -137.711845 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -412.215644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.215644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.215644 (E_RNA) where: Base-Base interactions energy: -287.806 where: short stacking energy: -106.214 Base-Backbone interact. energy: -1.555 local terms energy: -122.854526 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -30.682 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: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -278.990975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.990975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.990975 (E_RNA) where: Base-Base interactions energy: -163.123 where: short stacking energy: -82.339 Base-Backbone interact. energy: -0.321 local terms energy: -115.546567 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -23.505 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: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -206.828565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.828565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.828565 (E_RNA) where: Base-Base interactions energy: -109.606 where: short stacking energy: -80.293 Base-Backbone interact. energy: -0.136 local terms energy: -97.086790 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -19.447 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: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -195.629328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.629328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.629328 (E_RNA) where: Base-Base interactions energy: -101.312 where: short stacking energy: -65.789 Base-Backbone interact. energy: -0.606 local terms energy: -93.711801 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -10.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -135.081507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.081507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.081507 (E_RNA) where: Base-Base interactions energy: -49.548 where: short stacking energy: -49.238 Base-Backbone interact. energy: -0.568 local terms energy: -84.965555 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -18.947 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: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -480.273685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.273685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.273685 (E_RNA) where: Base-Base interactions energy: -326.051 where: short stacking energy: -140.457 Base-Backbone interact. energy: -0.493 local terms energy: -153.730030 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -480.218641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.218641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.218641 (E_RNA) where: Base-Base interactions energy: -327.183 where: short stacking energy: -155.409 Base-Backbone interact. energy: -0.096 local terms energy: -152.940045 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -47.659 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: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -451.941755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.941755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.941755 (E_RNA) where: Base-Base interactions energy: -305.165 where: short stacking energy: -143.741 Base-Backbone interact. energy: -0.287 local terms energy: -146.490498 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -433.809548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.809548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.809548 (E_RNA) where: Base-Base interactions energy: -289.552 where: short stacking energy: -130.167 Base-Backbone interact. energy: -0.151 local terms energy: -144.106805 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -403.146017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.146017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.146017 (E_RNA) where: Base-Base interactions energy: -271.153 where: short stacking energy: -112.052 Base-Backbone interact. energy: -0.141 local terms energy: -131.852098 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -354.658279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.658279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.658279 (E_RNA) where: Base-Base interactions energy: -227.427 where: short stacking energy: -112.980 Base-Backbone interact. energy: -0.353 local terms energy: -126.877869 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -303.744353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.744353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.744353 (E_RNA) where: Base-Base interactions energy: -192.747 where: short stacking energy: -91.159 Base-Backbone interact. energy: -0.447 local terms energy: -110.550413 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -224.325146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.325146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.325146 (E_RNA) where: Base-Base interactions energy: -128.922 where: short stacking energy: -58.069 Base-Backbone interact. energy: -0.408 local terms energy: -94.994930 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -7.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -143.987018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.987018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.987018 (E_RNA) where: Base-Base interactions energy: -56.762 where: short stacking energy: -35.608 Base-Backbone interact. energy: -0.189 local terms energy: -87.035537 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: 7.983 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: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -173.469433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.469433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.469433 (E_RNA) where: Base-Base interactions energy: -89.330 where: short stacking energy: -37.630 Base-Backbone interact. energy: -0.599 local terms energy: -83.540684 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -17.828 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: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -479.173763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.173763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.173763 (E_RNA) where: Base-Base interactions energy: -322.895 where: short stacking energy: -146.693 Base-Backbone interact. energy: -0.932 local terms energy: -155.347142 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -471.027929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.027929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.027929 (E_RNA) where: Base-Base interactions energy: -330.476 where: short stacking energy: -151.757 Base-Backbone interact. energy: -0.658 local terms energy: -139.894349 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -456.573089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.573089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.573089 (E_RNA) where: Base-Base interactions energy: -298.215 where: short stacking energy: -136.006 Base-Backbone interact. energy: -0.198 local terms energy: -158.160229 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -46.257 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: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -428.095342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.095342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.095342 (E_RNA) where: Base-Base interactions energy: -290.713 where: short stacking energy: -120.599 Base-Backbone interact. energy: -0.158 local terms energy: -137.224851 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -33.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -421.052368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.052368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.052368 (E_RNA) where: Base-Base interactions energy: -291.622 where: short stacking energy: -131.297 Base-Backbone interact. energy: -0.463 local terms energy: -128.967717 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -391.519638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.519638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.519638 (E_RNA) where: Base-Base interactions energy: -272.995 where: short stacking energy: -120.192 Base-Backbone interact. energy: -0.285 local terms energy: -118.239232 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -305.918868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.918868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.918868 (E_RNA) where: Base-Base interactions energy: -180.285 where: short stacking energy: -89.924 Base-Backbone interact. energy: -0.055 local terms energy: -125.578879 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -24.495 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: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -212.539956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.539956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.539956 (E_RNA) where: Base-Base interactions energy: -116.202 where: short stacking energy: -46.870 Base-Backbone interact. energy: -0.983 local terms energy: -95.355042 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -7.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -129.167941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.167941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.167941 (E_RNA) where: Base-Base interactions energy: -44.529 where: short stacking energy: -41.100 Base-Backbone interact. energy: -0.820 local terms energy: -83.818890 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: 0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -198.099062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.099062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.099062 (E_RNA) where: Base-Base interactions energy: -119.265 where: short stacking energy: -61.580 Base-Backbone interact. energy: -0.357 local terms energy: -78.476731 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -6.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -477.940165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.940165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.940165 (E_RNA) where: Base-Base interactions energy: -320.779 where: short stacking energy: -135.739 Base-Backbone interact. energy: -1.826 local terms energy: -155.334787 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -460.526861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.526861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.526861 (E_RNA) where: Base-Base interactions energy: -316.693 where: short stacking energy: -148.961 Base-Backbone interact. energy: 1.204 local terms energy: -145.037899 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -44.354 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: 192 Temperature: 1.000000 Total energy: -462.188895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.188895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.188895 (E_RNA) where: Base-Base interactions energy: -316.378 where: short stacking energy: -140.165 Base-Backbone interact. energy: -1.304 local terms energy: -144.506888 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -418.630697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.630697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.630697 (E_RNA) where: Base-Base interactions energy: -298.413 where: short stacking energy: -129.006 Base-Backbone interact. energy: -0.944 local terms energy: -119.274330 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -422.729928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.729928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.729928 (E_RNA) where: Base-Base interactions energy: -279.869 where: short stacking energy: -118.701 Base-Backbone interact. energy: -0.388 local terms energy: -142.472793 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -402.053944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.053944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.053944 (E_RNA) where: Base-Base interactions energy: -266.728 where: short stacking energy: -122.570 Base-Backbone interact. energy: -0.179 local terms energy: -135.146676 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -36.271 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: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -279.762230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.762230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.762230 (E_RNA) where: Base-Base interactions energy: -162.645 where: short stacking energy: -88.217 Base-Backbone interact. energy: 0.168 local terms energy: -117.284800 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -22.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -171.674492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.674492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.674492 (E_RNA) where: Base-Base interactions energy: -75.137 where: short stacking energy: -41.574 Base-Backbone interact. energy: -0.720 local terms energy: -95.817650 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -10.981 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: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -212.859778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.859778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.859778 (E_RNA) where: Base-Base interactions energy: -120.399 where: short stacking energy: -75.621 Base-Backbone interact. energy: -0.834 local terms energy: -91.626703 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -10.815 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: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -153.859309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.859309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.859309 (E_RNA) where: Base-Base interactions energy: -78.493 where: short stacking energy: -44.058 Base-Backbone interact. energy: 0.005 local terms energy: -75.371159 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: 4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -475.877516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.877516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.877516 (E_RNA) where: Base-Base interactions energy: -317.945 where: short stacking energy: -137.808 Base-Backbone interact. energy: -0.069 local terms energy: -157.863161 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -20.921 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: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -475.778837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.778837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.778837 (E_RNA) where: Base-Base interactions energy: -323.514 where: short stacking energy: -155.952 Base-Backbone interact. energy: -0.314 local terms energy: -151.950890 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -22.427 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: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -477.174660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.174660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.174660 (E_RNA) where: Base-Base interactions energy: -316.725 where: short stacking energy: -147.809 Base-Backbone interact. energy: 0.135 local terms energy: -160.583779 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -39.872 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: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -432.478632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.478632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.478632 (E_RNA) where: Base-Base interactions energy: -290.051 where: short stacking energy: -129.069 Base-Backbone interact. energy: 0.714 local terms energy: -143.141796 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -19.735 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: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -430.881112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.881112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.881112 (E_RNA) where: Base-Base interactions energy: -299.288 where: short stacking energy: -131.417 Base-Backbone interact. energy: -0.394 local terms energy: -131.199799 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -400.823992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.823992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.823992 (E_RNA) where: Base-Base interactions energy: -256.496 where: short stacking energy: -108.238 Base-Backbone interact. energy: 0.839 local terms energy: -145.166170 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -294.510135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.510135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.510135 (E_RNA) where: Base-Base interactions energy: -196.137 where: short stacking energy: -92.388 Base-Backbone interact. energy: 3.178 local terms energy: -101.550993 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -14.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -217.437743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.437743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.437743 (E_RNA) where: Base-Base interactions energy: -128.798 where: short stacking energy: -77.162 Base-Backbone interact. energy: -0.024 local terms energy: -88.615462 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -5.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -174.516584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.516584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.516584 (E_RNA) where: Base-Base interactions energy: -103.868 where: short stacking energy: -66.259 Base-Backbone interact. energy: -0.976 local terms energy: -69.672568 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -3.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -131.209924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.209924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.209924 (E_RNA) where: Base-Base interactions energy: -61.313 where: short stacking energy: -41.676 Base-Backbone interact. energy: -0.326 local terms energy: -69.570965 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -11.866 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: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -483.068176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.068176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.068176 (E_RNA) where: Base-Base interactions energy: -330.008 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.739 local terms energy: -152.321647 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -474.784131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.784131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.784131 (E_RNA) where: Base-Base interactions energy: -323.327 where: short stacking energy: -145.311 Base-Backbone interact. energy: -0.252 local terms energy: -151.205263 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -453.609910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.609910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.609910 (E_RNA) where: Base-Base interactions energy: -304.029 where: short stacking energy: -133.211 Base-Backbone interact. energy: -0.517 local terms energy: -149.064178 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -41.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -435.157661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.157661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.157661 (E_RNA) where: Base-Base interactions energy: -299.751 where: short stacking energy: -116.729 Base-Backbone interact. energy: 5.433 local terms energy: -140.839591 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -439.156991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.156991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.156991 (E_RNA) where: Base-Base interactions energy: -295.688 where: short stacking energy: -136.275 Base-Backbone interact. energy: -0.024 local terms energy: -143.445559 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -23.463 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: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -391.996233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.996233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.996233 (E_RNA) where: Base-Base interactions energy: -258.557 where: short stacking energy: -118.874 Base-Backbone interact. energy: -0.101 local terms energy: -133.338295 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -297.503895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.503895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.503895 (E_RNA) where: Base-Base interactions energy: -182.401 where: short stacking energy: -86.147 Base-Backbone interact. energy: -1.232 local terms energy: -113.870725 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -21.815 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: 194 Temperature: 1.250000 Total energy: -225.982087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.982087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.982087 (E_RNA) where: Base-Base interactions energy: -119.431 where: short stacking energy: -65.132 Base-Backbone interact. energy: -0.602 local terms energy: -105.948990 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -12.422 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: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -146.456118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.456118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.456118 (E_RNA) where: Base-Base interactions energy: -51.219 where: short stacking energy: -49.659 Base-Backbone interact. energy: -0.922 local terms energy: -94.315319 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -12.890 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: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -144.002159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.002159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.002159 (E_RNA) where: Base-Base interactions energy: -62.700 where: short stacking energy: -36.149 Base-Backbone interact. energy: -0.543 local terms energy: -80.759590 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -1.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -486.348020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.348020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.348020 (E_RNA) where: Base-Base interactions energy: -320.657 where: short stacking energy: -150.434 Base-Backbone interact. energy: -0.290 local terms energy: -165.400674 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -49.276 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: 195 Temperature: 0.950000 Total energy: -476.883615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.883615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.883615 (E_RNA) where: Base-Base interactions energy: -323.587 where: short stacking energy: -150.295 Base-Backbone interact. energy: 0.347 local terms energy: -153.644193 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -477.722163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.722163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.722163 (E_RNA) where: Base-Base interactions energy: -325.864 where: short stacking energy: -149.723 Base-Backbone interact. energy: -0.113 local terms energy: -151.745294 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -45.027 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: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -440.336112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.336112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.336112 (E_RNA) where: Base-Base interactions energy: -308.679 where: short stacking energy: -137.643 Base-Backbone interact. energy: 0.400 local terms energy: -132.057450 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -410.409387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.409387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.409387 (E_RNA) where: Base-Base interactions energy: -281.423 where: short stacking energy: -118.121 Base-Backbone interact. energy: -0.429 local terms energy: -128.557637 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -21.551 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: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -390.167883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.167883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.167883 (E_RNA) where: Base-Base interactions energy: -258.654 where: short stacking energy: -123.184 Base-Backbone interact. energy: -0.190 local terms energy: -131.323164 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -304.868689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.868689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.868689 (E_RNA) where: Base-Base interactions energy: -198.437 where: short stacking energy: -87.555 Base-Backbone interact. energy: 1.379 local terms energy: -107.810368 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -19.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -221.616160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.616160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.616160 (E_RNA) where: Base-Base interactions energy: -119.853 where: short stacking energy: -75.511 Base-Backbone interact. energy: -1.020 local terms energy: -100.742291 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -11.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -138.149951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.149951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.149951 (E_RNA) where: Base-Base interactions energy: -45.960 where: short stacking energy: -32.265 Base-Backbone interact. energy: -0.452 local terms energy: -91.737523 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -8.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -145.994340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.994340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.994340 (E_RNA) where: Base-Base interactions energy: -53.385 where: short stacking energy: -39.727 Base-Backbone interact. energy: -0.036 local terms energy: -92.572784 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -480.568130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.568130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.568130 (E_RNA) where: Base-Base interactions energy: -324.265 where: short stacking energy: -142.270 Base-Backbone interact. energy: -0.377 local terms energy: -155.925868 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -479.966984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.966984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.966984 (E_RNA) where: Base-Base interactions energy: -322.280 where: short stacking energy: -152.612 Base-Backbone interact. energy: 0.879 local terms energy: -158.565396 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -46.036 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: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -467.389972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.389972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.389972 (E_RNA) where: Base-Base interactions energy: -313.779 where: short stacking energy: -142.906 Base-Backbone interact. energy: -0.047 local terms energy: -153.563504 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -46.897 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: 196 Temperature: 1.050000 Total energy: -443.353692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.353692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.353692 (E_RNA) where: Base-Base interactions energy: -296.810 where: short stacking energy: -137.757 Base-Backbone interact. energy: -0.314 local terms energy: -146.229444 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -39.980 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: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -408.182593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.182593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.182593 (E_RNA) where: Base-Base interactions energy: -275.671 where: short stacking energy: -127.561 Base-Backbone interact. energy: -0.041 local terms energy: -132.470826 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -36.979 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: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -389.043498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.043498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.043498 (E_RNA) where: Base-Base interactions energy: -270.303 where: short stacking energy: -107.523 Base-Backbone interact. energy: -1.136 local terms energy: -117.603574 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -27.185 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: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -307.579319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.579319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.579319 (E_RNA) where: Base-Base interactions energy: -178.358 where: short stacking energy: -98.559 Base-Backbone interact. energy: 0.186 local terms energy: -129.407479 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -31.544 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: 196 Temperature: 1.250000 Total energy: -211.538062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.538062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.538062 (E_RNA) where: Base-Base interactions energy: -105.725 where: short stacking energy: -65.880 Base-Backbone interact. energy: -0.403 local terms energy: -105.409450 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -10.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -135.149701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.149701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.149701 (E_RNA) where: Base-Base interactions energy: -42.616 where: short stacking energy: -39.976 Base-Backbone interact. energy: -0.856 local terms energy: -91.677244 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -20.353 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: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -138.908411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.908411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.908411 (E_RNA) where: Base-Base interactions energy: -61.477 where: short stacking energy: -37.332 Base-Backbone interact. energy: -1.329 local terms energy: -76.102515 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -491.605804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.605804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.605804 (E_RNA) where: Base-Base interactions energy: -331.717 where: short stacking energy: -154.824 Base-Backbone interact. energy: -0.106 local terms energy: -159.782453 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -21.555 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: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -468.675515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.675515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.675515 (E_RNA) where: Base-Base interactions energy: -314.803 where: short stacking energy: -146.358 Base-Backbone interact. energy: -0.049 local terms energy: -153.824106 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -455.544638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.544638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.544638 (E_RNA) where: Base-Base interactions energy: -299.720 where: short stacking energy: -126.696 Base-Backbone interact. energy: -1.046 local terms energy: -154.779131 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -443.837343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.837343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.837343 (E_RNA) where: Base-Base interactions energy: -291.633 where: short stacking energy: -119.810 Base-Backbone interact. energy: -0.137 local terms energy: -152.067937 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -416.423966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.423966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.423966 (E_RNA) where: Base-Base interactions energy: -292.369 where: short stacking energy: -119.137 Base-Backbone interact. energy: -0.292 local terms energy: -123.763370 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -353.640090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.640090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.640090 (E_RNA) where: Base-Base interactions energy: -236.732 where: short stacking energy: -93.528 Base-Backbone interact. energy: 0.211 local terms energy: -117.119089 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -22.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -298.439786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.439786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.439786 (E_RNA) where: Base-Base interactions energy: -184.962 where: short stacking energy: -84.871 Base-Backbone interact. energy: 0.153 local terms energy: -113.630966 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -271.453650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.453650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.453650 (E_RNA) where: Base-Base interactions energy: -151.735 where: short stacking energy: -79.908 Base-Backbone interact. energy: -0.511 local terms energy: -119.208070 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -158.128277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.128277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.128277 (E_RNA) where: Base-Base interactions energy: -70.365 where: short stacking energy: -46.272 Base-Backbone interact. energy: -0.790 local terms energy: -86.974025 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -0.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -151.066204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.066204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.066204 (E_RNA) where: Base-Base interactions energy: -74.618 where: short stacking energy: -47.588 Base-Backbone interact. energy: -0.684 local terms energy: -75.764091 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: 5.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -475.738941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.738941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.738941 (E_RNA) where: Base-Base interactions energy: -321.590 where: short stacking energy: -148.254 Base-Backbone interact. energy: -0.045 local terms energy: -154.103877 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -483.756549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.756549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.756549 (E_RNA) where: Base-Base interactions energy: -329.237 where: short stacking energy: -150.294 Base-Backbone interact. energy: -1.079 local terms energy: -153.440315 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -456.133570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.133570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.133570 (E_RNA) where: Base-Base interactions energy: -303.887 where: short stacking energy: -142.081 Base-Backbone interact. energy: -0.118 local terms energy: -152.127990 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -451.795737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.795737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.795737 (E_RNA) where: Base-Base interactions energy: -296.961 where: short stacking energy: -130.334 Base-Backbone interact. energy: -0.141 local terms energy: -154.693609 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -402.664161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.664161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.664161 (E_RNA) where: Base-Base interactions energy: -266.877 where: short stacking energy: -122.062 Base-Backbone interact. energy: -0.013 local terms energy: -135.773980 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -355.372985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.372985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.372985 (E_RNA) where: Base-Base interactions energy: -234.140 where: short stacking energy: -95.893 Base-Backbone interact. energy: -0.980 local terms energy: -120.252487 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -24.720 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: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -310.435250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.435250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.435250 (E_RNA) where: Base-Base interactions energy: -196.878 where: short stacking energy: -82.579 Base-Backbone interact. energy: -1.358 local terms energy: -112.198528 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -17.650 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: 198 Temperature: 1.250000 Total energy: -248.173787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.173787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.173787 (E_RNA) where: Base-Base interactions energy: -140.645 where: short stacking energy: -79.905 Base-Backbone interact. energy: -0.122 local terms energy: -107.406650 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -10.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -139.273809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.273809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.273809 (E_RNA) where: Base-Base interactions energy: -53.489 where: short stacking energy: -52.003 Base-Backbone interact. energy: -0.237 local terms energy: -85.547796 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -13.315 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: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -167.663607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.663607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.663607 (E_RNA) where: Base-Base interactions energy: -63.386 where: short stacking energy: -62.537 Base-Backbone interact. energy: -0.215 local terms energy: -104.063160 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -9.275 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: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -480.243566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.243566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.243566 (E_RNA) where: Base-Base interactions energy: -317.630 where: short stacking energy: -146.105 Base-Backbone interact. energy: -0.501 local terms energy: -162.113003 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -45.530 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: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -458.646478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.646478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.646478 (E_RNA) where: Base-Base interactions energy: -298.967 where: short stacking energy: -143.561 Base-Backbone interact. energy: -0.697 local terms energy: -158.981880 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -467.556602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.556602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.556602 (E_RNA) where: Base-Base interactions energy: -314.362 where: short stacking energy: -138.592 Base-Backbone interact. energy: 0.229 local terms energy: -153.423748 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -431.217984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.217984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.217984 (E_RNA) where: Base-Base interactions energy: -298.633 where: short stacking energy: -149.154 Base-Backbone interact. energy: 2.615 local terms energy: -135.200130 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -429.930542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.930542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.930542 (E_RNA) where: Base-Base interactions energy: -290.765 where: short stacking energy: -132.554 Base-Backbone interact. energy: -1.153 local terms energy: -138.013023 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -366.374235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.374235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.374235 (E_RNA) where: Base-Base interactions energy: -252.273 where: short stacking energy: -110.269 Base-Backbone interact. energy: -1.041 local terms energy: -113.060762 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -24.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -289.172797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.172797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.172797 (E_RNA) where: Base-Base interactions energy: -166.943 where: short stacking energy: -91.519 Base-Backbone interact. energy: -0.124 local terms energy: -122.104940 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -27.628 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: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -212.979909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.979909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.979909 (E_RNA) where: Base-Base interactions energy: -116.058 where: short stacking energy: -62.783 Base-Backbone interact. energy: 1.207 local terms energy: -98.128061 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -10.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -141.276822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.276822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.276822 (E_RNA) where: Base-Base interactions energy: -53.779 where: short stacking energy: -45.586 Base-Backbone interact. energy: -0.401 local terms energy: -87.096792 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -6.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -143.294494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.294494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.294494 (E_RNA) where: Base-Base interactions energy: -55.964 where: short stacking energy: -53.928 Base-Backbone interact. energy: -0.244 local terms energy: -87.087333 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -0.410 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: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -472.036708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.036708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.036708 (E_RNA) where: Base-Base interactions energy: -314.255 where: short stacking energy: -147.484 Base-Backbone interact. energy: -0.012 local terms energy: -157.769625 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -43.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -462.946787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.946787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.946787 (E_RNA) where: Base-Base interactions energy: -311.855 where: short stacking energy: -148.944 Base-Backbone interact. energy: 0.138 local terms energy: -151.230663 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -477.179393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.179393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.179393 (E_RNA) where: Base-Base interactions energy: -325.174 where: short stacking energy: -147.853 Base-Backbone interact. energy: -0.362 local terms energy: -151.643704 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -42.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -423.338731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.338731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.338731 (E_RNA) where: Base-Base interactions energy: -282.722 where: short stacking energy: -123.336 Base-Backbone interact. energy: -0.634 local terms energy: -139.981766 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -41.066 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: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -370.518850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.518850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.518850 (E_RNA) where: Base-Base interactions energy: -250.225 where: short stacking energy: -112.796 Base-Backbone interact. energy: -0.288 local terms energy: -120.006253 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -423.405832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.405832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.405832 (E_RNA) where: Base-Base interactions energy: -286.091 where: short stacking energy: -123.258 Base-Backbone interact. energy: -0.004 local terms energy: -137.310552 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -41.299 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: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -290.045673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.045673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.045673 (E_RNA) where: Base-Base interactions energy: -159.616 where: short stacking energy: -89.475 Base-Backbone interact. energy: -0.222 local terms energy: -130.207286 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -221.307478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.307478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.307478 (E_RNA) where: Base-Base interactions energy: -127.880 where: short stacking energy: -67.923 Base-Backbone interact. energy: -0.023 local terms energy: -93.404474 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -13.184 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: 200 Temperature: 1.300000 Total energy: -135.840117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.840117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.840117 (E_RNA) where: Base-Base interactions energy: -53.672 where: short stacking energy: -42.619 Base-Backbone interact. energy: -1.253 local terms energy: -80.914316 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -6.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -122.583126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.583126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.583126 (E_RNA) where: Base-Base interactions energy: -40.475 where: short stacking energy: -35.650 Base-Backbone interact. energy: -0.253 local terms energy: -81.854376 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -1.251 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: 201 Temperature: 0.900000 Total energy: -494.564327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.564327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.564327 (E_RNA) where: Base-Base interactions energy: -330.942 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.061 local terms energy: -163.561925 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -49.358 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: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -466.194751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.194751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.194751 (E_RNA) where: Base-Base interactions energy: -321.230 where: short stacking energy: -146.329 Base-Backbone interact. energy: -0.092 local terms energy: -144.873383 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -42.538 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: 201 Temperature: 1.000000 Total energy: -453.773987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.773987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.773987 (E_RNA) where: Base-Base interactions energy: -302.855 where: short stacking energy: -137.756 Base-Backbone interact. energy: -0.149 local terms energy: -150.769996 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -433.916273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.916273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.916273 (E_RNA) where: Base-Base interactions energy: -288.799 where: short stacking energy: -128.782 Base-Backbone interact. energy: -0.266 local terms energy: -144.851333 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -370.560425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.560425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.560425 (E_RNA) where: Base-Base interactions energy: -251.711 where: short stacking energy: -112.075 Base-Backbone interact. energy: 0.177 local terms energy: -119.026114 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -423.451474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.451474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.451474 (E_RNA) where: Base-Base interactions energy: -283.620 where: short stacking energy: -128.445 Base-Backbone interact. energy: -0.059 local terms energy: -139.772488 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -275.583651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.583651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.583651 (E_RNA) where: Base-Base interactions energy: -177.740 where: short stacking energy: -84.768 Base-Backbone interact. energy: -0.117 local terms energy: -97.726386 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -17.398 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: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -237.056109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.056109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.056109 (E_RNA) where: Base-Base interactions energy: -141.215 where: short stacking energy: -75.244 Base-Backbone interact. energy: 0.026 local terms energy: -95.866269 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -11.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -140.315891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.315891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.315891 (E_RNA) where: Base-Base interactions energy: -70.021 where: short stacking energy: -52.721 Base-Backbone interact. energy: -0.061 local terms energy: -70.233972 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -3.854 tors. eta vs tors. theta energy: -5.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -143.585018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.585018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.585018 (E_RNA) where: Base-Base interactions energy: -72.331 where: short stacking energy: -39.692 Base-Backbone interact. energy: -0.938 local terms energy: -70.316193 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: 3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -481.121328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.121328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.121328 (E_RNA) where: Base-Base interactions energy: -322.089 where: short stacking energy: -149.583 Base-Backbone interact. energy: -0.525 local terms energy: -158.507258 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -465.517865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.517865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.517865 (E_RNA) where: Base-Base interactions energy: -308.401 where: short stacking energy: -142.785 Base-Backbone interact. energy: -0.375 local terms energy: -156.742294 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -445.744579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.744579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.744579 (E_RNA) where: Base-Base interactions energy: -295.046 where: short stacking energy: -129.766 Base-Backbone interact. energy: -0.681 local terms energy: -150.016899 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -23.501 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: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -449.819608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.819608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.819608 (E_RNA) where: Base-Base interactions energy: -301.038 where: short stacking energy: -134.611 Base-Backbone interact. energy: -0.012 local terms energy: -148.769386 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -400.458161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.458161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.458161 (E_RNA) where: Base-Base interactions energy: -271.816 where: short stacking energy: -111.449 Base-Backbone interact. energy: -1.304 local terms energy: -127.337490 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -33.849 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: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -349.716842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.716842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.716842 (E_RNA) where: Base-Base interactions energy: -222.702 where: short stacking energy: -94.711 Base-Backbone interact. energy: -0.139 local terms energy: -126.876064 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -237.060569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.060569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.060569 (E_RNA) where: Base-Base interactions energy: -127.409 where: short stacking energy: -75.876 Base-Backbone interact. energy: -0.771 local terms energy: -108.880977 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -15.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -276.653806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.653806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.653806 (E_RNA) where: Base-Base interactions energy: -155.143 where: short stacking energy: -89.569 Base-Backbone interact. energy: -0.912 local terms energy: -120.598312 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -145.794128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.794128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.794128 (E_RNA) where: Base-Base interactions energy: -54.606 where: short stacking energy: -41.171 Base-Backbone interact. energy: -0.390 local terms energy: -90.798123 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -4.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -137.410101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.410101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.410101 (E_RNA) where: Base-Base interactions energy: -47.468 where: short stacking energy: -46.989 Base-Backbone interact. energy: 0.007 local terms energy: -89.949999 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: 1.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -495.695390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.695390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.695390 (E_RNA) where: Base-Base interactions energy: -332.654 where: short stacking energy: -151.680 Base-Backbone interact. energy: -0.084 local terms energy: -162.957272 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -469.968643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.968643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.968643 (E_RNA) where: Base-Base interactions energy: -318.747 where: short stacking energy: -149.349 Base-Backbone interact. energy: -0.001 local terms energy: -151.221218 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -23.761 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: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -438.039902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.039902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.039902 (E_RNA) where: Base-Base interactions energy: -288.950 where: short stacking energy: -126.701 Base-Backbone interact. energy: -0.252 local terms energy: -148.838043 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -433.443125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.443125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.443125 (E_RNA) where: Base-Base interactions energy: -302.843 where: short stacking energy: -126.761 Base-Backbone interact. energy: -0.107 local terms energy: -130.493849 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -459.514785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.514785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.514785 (E_RNA) where: Base-Base interactions energy: -303.915 where: short stacking energy: -139.456 Base-Backbone interact. energy: -0.371 local terms energy: -155.229035 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -335.671854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.671854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.671854 (E_RNA) where: Base-Base interactions energy: -224.428 where: short stacking energy: -94.269 Base-Backbone interact. energy: -0.087 local terms energy: -111.157289 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -224.455299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.455299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.455299 (E_RNA) where: Base-Base interactions energy: -112.926 where: short stacking energy: -71.240 Base-Backbone interact. energy: -0.582 local terms energy: -110.947973 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -17.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -264.325224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.325224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.325224 (E_RNA) where: Base-Base interactions energy: -151.282 where: short stacking energy: -72.738 Base-Backbone interact. energy: -0.343 local terms energy: -112.700685 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -22.242 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: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -146.125054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.125054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.125054 (E_RNA) where: Base-Base interactions energy: -57.512 where: short stacking energy: -45.163 Base-Backbone interact. energy: 1.330 local terms energy: -89.942923 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -6.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -131.202244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.202244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.202244 (E_RNA) where: Base-Base interactions energy: -39.004 where: short stacking energy: -28.437 Base-Backbone interact. energy: -0.381 local terms energy: -91.817577 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -2.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -488.929544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.929544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.929544 (E_RNA) where: Base-Base interactions energy: -332.809 where: short stacking energy: -151.966 Base-Backbone interact. energy: -0.956 local terms energy: -155.164505 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -469.852527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.852527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.852527 (E_RNA) where: Base-Base interactions energy: -315.576 where: short stacking energy: -154.621 Base-Backbone interact. energy: -0.165 local terms energy: -154.111967 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -432.752796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.752796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.752796 (E_RNA) where: Base-Base interactions energy: -295.195 where: short stacking energy: -126.189 Base-Backbone interact. energy: -0.741 local terms energy: -136.816289 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -38.370 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: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -432.817141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.817141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.817141 (E_RNA) where: Base-Base interactions energy: -300.769 where: short stacking energy: -129.078 Base-Backbone interact. energy: -0.200 local terms energy: -131.848077 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -440.595143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.595143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.595143 (E_RNA) where: Base-Base interactions energy: -300.930 where: short stacking energy: -133.253 Base-Backbone interact. energy: -0.093 local terms energy: -139.572012 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -348.787031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.787031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.787031 (E_RNA) where: Base-Base interactions energy: -237.097 where: short stacking energy: -102.640 Base-Backbone interact. energy: -0.265 local terms energy: -111.425560 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -32.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -259.387227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.387227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.387227 (E_RNA) where: Base-Base interactions energy: -153.979 where: short stacking energy: -80.120 Base-Backbone interact. energy: -0.319 local terms energy: -105.089095 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -15.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -208.398572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.398572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.398572 (E_RNA) where: Base-Base interactions energy: -109.906 where: short stacking energy: -64.909 Base-Backbone interact. energy: -0.333 local terms energy: -98.159366 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -9.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -142.584640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.584640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.584640 (E_RNA) where: Base-Base interactions energy: -47.532 where: short stacking energy: -47.532 Base-Backbone interact. energy: -0.277 local terms energy: -94.776375 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -10.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -132.255640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.255640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.255640 (E_RNA) where: Base-Base interactions energy: -45.369 where: short stacking energy: -32.358 Base-Backbone interact. energy: -0.560 local terms energy: -86.326231 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -0.446 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: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -476.189119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.189119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.189119 (E_RNA) where: Base-Base interactions energy: -316.714 where: short stacking energy: -147.259 Base-Backbone interact. energy: -0.503 local terms energy: -158.972045 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -48.255 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: 205 Temperature: 0.950000 Total energy: -469.388275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.388275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.388275 (E_RNA) where: Base-Base interactions energy: -314.204 where: short stacking energy: -144.646 Base-Backbone interact. energy: -0.053 local terms energy: -155.131734 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -42.974 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: 205 Temperature: 1.000000 Total energy: -430.279327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.279327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.279327 (E_RNA) where: Base-Base interactions energy: -291.484 where: short stacking energy: -125.055 Base-Backbone interact. energy: 1.367 local terms energy: -140.162460 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -34.429 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: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -439.679125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.679125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.679125 (E_RNA) where: Base-Base interactions energy: -299.255 where: short stacking energy: -133.895 Base-Backbone interact. energy: 0.343 local terms energy: -140.767024 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -427.903418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.903418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.903418 (E_RNA) where: Base-Base interactions energy: -286.920 where: short stacking energy: -114.784 Base-Backbone interact. energy: -0.158 local terms energy: -140.825781 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -360.037794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.037794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.037794 (E_RNA) where: Base-Base interactions energy: -246.780 where: short stacking energy: -101.892 Base-Backbone interact. energy: -0.178 local terms energy: -113.080034 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -20.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -273.318748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.318748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.318748 (E_RNA) where: Base-Base interactions energy: -169.353 where: short stacking energy: -81.161 Base-Backbone interact. energy: -0.863 local terms energy: -103.102501 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -9.217 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: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -224.464348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.464348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.464348 (E_RNA) where: Base-Base interactions energy: -125.260 where: short stacking energy: -72.017 Base-Backbone interact. energy: -2.112 local terms energy: -97.091897 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -13.007 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: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -146.177894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.177894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.177894 (E_RNA) where: Base-Base interactions energy: -51.428 where: short stacking energy: -47.370 Base-Backbone interact. energy: -0.141 local terms energy: -94.607987 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -7.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -139.380938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.380938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.380938 (E_RNA) where: Base-Base interactions energy: -48.528 where: short stacking energy: -39.623 Base-Backbone interact. energy: -0.285 local terms energy: -90.567363 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -14.326 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: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -486.995120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.995120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.995120 (E_RNA) where: Base-Base interactions energy: -332.200 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.357 local terms energy: -154.438122 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -46.819 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: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -474.622485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.622485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.622485 (E_RNA) where: Base-Base interactions energy: -319.219 where: short stacking energy: -147.041 Base-Backbone interact. energy: -1.485 local terms energy: -153.918390 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -45.476 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: 206 Temperature: 1.000000 Total energy: -456.368737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.368737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.368737 (E_RNA) where: Base-Base interactions energy: -308.770 where: short stacking energy: -137.494 Base-Backbone interact. energy: -0.085 local terms energy: -147.513263 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -458.766797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.766797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.766797 (E_RNA) where: Base-Base interactions energy: -307.359 where: short stacking energy: -137.119 Base-Backbone interact. energy: -1.391 local terms energy: -150.016208 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -45.327 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: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -418.787975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.787975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.787975 (E_RNA) where: Base-Base interactions energy: -283.128 where: short stacking energy: -124.394 Base-Backbone interact. energy: 0.200 local terms energy: -135.860005 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -338.633591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.633591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.633591 (E_RNA) where: Base-Base interactions energy: -217.894 where: short stacking energy: -92.684 Base-Backbone interact. energy: 1.652 local terms energy: -122.391193 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -21.157 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: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -260.806843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.806843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.806843 (E_RNA) where: Base-Base interactions energy: -149.640 where: short stacking energy: -84.605 Base-Backbone interact. energy: -0.182 local terms energy: -110.985096 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -21.291 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: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -214.729652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.729652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.729652 (E_RNA) where: Base-Base interactions energy: -115.394 where: short stacking energy: -72.444 Base-Backbone interact. energy: -0.243 local terms energy: -99.092114 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -12.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -148.114177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.114177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.114177 (E_RNA) where: Base-Base interactions energy: -60.009 where: short stacking energy: -54.446 Base-Backbone interact. energy: -0.343 local terms energy: -87.762572 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -142.686851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.686851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.686851 (E_RNA) where: Base-Base interactions energy: -52.155 where: short stacking energy: -35.959 Base-Backbone interact. energy: -1.260 local terms energy: -89.272410 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -6.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -483.661415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.661415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.661415 (E_RNA) where: Base-Base interactions energy: -321.014 where: short stacking energy: -151.278 Base-Backbone interact. energy: -0.001 local terms energy: -162.645597 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -465.107990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.107990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.107990 (E_RNA) where: Base-Base interactions energy: -317.359 where: short stacking energy: -141.514 Base-Backbone interact. energy: 0.032 local terms energy: -147.781180 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -22.956 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: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -460.390145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.390145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.390145 (E_RNA) where: Base-Base interactions energy: -306.468 where: short stacking energy: -138.299 Base-Backbone interact. energy: -0.001 local terms energy: -153.921666 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -453.775183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.775183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.775183 (E_RNA) where: Base-Base interactions energy: -301.068 where: short stacking energy: -133.538 Base-Backbone interact. energy: -0.784 local terms energy: -151.922922 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -428.484955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.484955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.484955 (E_RNA) where: Base-Base interactions energy: -290.602 where: short stacking energy: -126.857 Base-Backbone interact. energy: -0.766 local terms energy: -137.117290 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -13.086 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: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -347.522801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.522801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.522801 (E_RNA) where: Base-Base interactions energy: -228.534 where: short stacking energy: -95.909 Base-Backbone interact. energy: -1.358 local terms energy: -117.630895 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -25.937 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: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -283.317082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.317082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.317082 (E_RNA) where: Base-Base interactions energy: -172.096 where: short stacking energy: -89.096 Base-Backbone interact. energy: -1.489 local terms energy: -109.731640 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -14.774 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: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -153.194324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.194324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.194324 (E_RNA) where: Base-Base interactions energy: -58.754 where: short stacking energy: -51.312 Base-Backbone interact. energy: 1.038 local terms energy: -95.478732 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -7.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -209.522556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.522556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.522556 (E_RNA) where: Base-Base interactions energy: -111.213 where: short stacking energy: -58.259 Base-Backbone interact. energy: 0.388 local terms energy: -98.697500 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -123.271605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.271605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.271605 (E_RNA) where: Base-Base interactions energy: -50.818 where: short stacking energy: -39.005 Base-Backbone interact. energy: -0.240 local terms energy: -72.213680 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: 5.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -486.808480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.808480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.808480 (E_RNA) where: Base-Base interactions energy: -324.962 where: short stacking energy: -153.750 Base-Backbone interact. energy: -0.696 local terms energy: -161.150412 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -466.088063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.088063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.088063 (E_RNA) where: Base-Base interactions energy: -316.728 where: short stacking energy: -130.094 Base-Backbone interact. energy: -0.104 local terms energy: -149.256039 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -462.412727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.412727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.412727 (E_RNA) where: Base-Base interactions energy: -315.861 where: short stacking energy: -151.013 Base-Backbone interact. energy: -0.032 local terms energy: -146.519376 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -23.266 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: 208 Temperature: 1.050000 Total energy: -442.191094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.191094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.191094 (E_RNA) where: Base-Base interactions energy: -286.957 where: short stacking energy: -125.981 Base-Backbone interact. energy: -0.900 local terms energy: -154.334897 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -44.293 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: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -423.013160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.013160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.013160 (E_RNA) where: Base-Base interactions energy: -283.254 where: short stacking energy: -118.120 Base-Backbone interact. energy: -0.840 local terms energy: -138.919153 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -32.983 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: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -361.295408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.295408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.295408 (E_RNA) where: Base-Base interactions energy: -244.081 where: short stacking energy: -95.586 Base-Backbone interact. energy: -0.976 local terms energy: -116.239022 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -27.848 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: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -292.840548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.840548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.840548 (E_RNA) where: Base-Base interactions energy: -182.048 where: short stacking energy: -87.583 Base-Backbone interact. energy: -0.009 local terms energy: -110.784187 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -22.108 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: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -168.339460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.339460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.339460 (E_RNA) where: Base-Base interactions energy: -60.133 where: short stacking energy: -59.198 Base-Backbone interact. energy: -0.443 local terms energy: -107.763953 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -12.634 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: 208 Temperature: 1.300000 Total energy: -212.352320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.352320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.352320 (E_RNA) where: Base-Base interactions energy: -115.237 where: short stacking energy: -66.449 Base-Backbone interact. energy: 0.562 local terms energy: -97.677401 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -10.012 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: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -125.957392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.957392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.957392 (E_RNA) where: Base-Base interactions energy: -41.912 where: short stacking energy: -40.349 Base-Backbone interact. energy: 0.959 local terms energy: -85.003941 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -0.200 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: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -484.180932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.180932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.180932 (E_RNA) where: Base-Base interactions energy: -327.475 where: short stacking energy: -158.521 Base-Backbone interact. energy: -0.087 local terms energy: -156.619128 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -481.967054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.967054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.967054 (E_RNA) where: Base-Base interactions energy: -319.359 where: short stacking energy: -152.351 Base-Backbone interact. energy: -0.005 local terms energy: -162.603551 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -456.220882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.220882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.220882 (E_RNA) where: Base-Base interactions energy: -311.194 where: short stacking energy: -144.334 Base-Backbone interact. energy: -0.090 local terms energy: -144.937315 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -466.180322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.180322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.180322 (E_RNA) where: Base-Base interactions energy: -305.856 where: short stacking energy: -139.429 Base-Backbone interact. energy: -1.464 local terms energy: -158.860246 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -420.581352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.581352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.581352 (E_RNA) where: Base-Base interactions energy: -292.396 where: short stacking energy: -127.906 Base-Backbone interact. energy: -0.856 local terms energy: -127.329176 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -36.903 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: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -350.120688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.120688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.120688 (E_RNA) where: Base-Base interactions energy: -232.874 where: short stacking energy: -107.465 Base-Backbone interact. energy: 0.109 local terms energy: -117.355268 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -24.914 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: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -246.069670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.069670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.069670 (E_RNA) where: Base-Base interactions energy: -145.685 where: short stacking energy: -65.344 Base-Backbone interact. energy: 0.006 local terms energy: -100.390278 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -19.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -225.556351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.556351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.556351 (E_RNA) where: Base-Base interactions energy: -123.898 where: short stacking energy: -63.602 Base-Backbone interact. energy: -0.777 local terms energy: -100.881612 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -9.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -148.261225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.261225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.261225 (E_RNA) where: Base-Base interactions energy: -63.402 where: short stacking energy: -43.638 Base-Backbone interact. energy: 0.679 local terms energy: -85.538026 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -125.367314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.367314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.367314 (E_RNA) where: Base-Base interactions energy: -41.541 where: short stacking energy: -40.158 Base-Backbone interact. energy: -0.317 local terms energy: -83.509539 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -2.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -482.829130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.829130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.829130 (E_RNA) where: Base-Base interactions energy: -320.110 where: short stacking energy: -143.626 Base-Backbone interact. energy: -0.017 local terms energy: -162.701630 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -466.811954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.811954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.811954 (E_RNA) where: Base-Base interactions energy: -312.713 where: short stacking energy: -142.415 Base-Backbone interact. energy: -0.415 local terms energy: -153.683972 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -43.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -470.341618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.341618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.341618 (E_RNA) where: Base-Base interactions energy: -312.720 where: short stacking energy: -138.636 Base-Backbone interact. energy: -0.012 local terms energy: -157.609931 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -45.670 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: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -432.668664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.668664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.668664 (E_RNA) where: Base-Base interactions energy: -295.191 where: short stacking energy: -131.745 Base-Backbone interact. energy: -0.048 local terms energy: -137.429406 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -430.456844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.456844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.456844 (E_RNA) where: Base-Base interactions energy: -272.530 where: short stacking energy: -119.281 Base-Backbone interact. energy: -0.645 local terms energy: -157.281188 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -39.862 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: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -366.919258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.919258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.919258 (E_RNA) where: Base-Base interactions energy: -250.755 where: short stacking energy: -111.311 Base-Backbone interact. energy: -0.324 local terms energy: -115.840796 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -262.894382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.894382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.894382 (E_RNA) where: Base-Base interactions energy: -151.004 where: short stacking energy: -85.690 Base-Backbone interact. energy: 1.153 local terms energy: -113.043269 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -219.050067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.050067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.050067 (E_RNA) where: Base-Base interactions energy: -122.866 where: short stacking energy: -60.361 Base-Backbone interact. energy: -0.570 local terms energy: -95.614220 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -13.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -143.269443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.269443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.269443 (E_RNA) where: Base-Base interactions energy: -56.659 where: short stacking energy: -47.587 Base-Backbone interact. energy: 0.124 local terms energy: -86.734225 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -0.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -152.319493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.319493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.319493 (E_RNA) where: Base-Base interactions energy: -50.745 where: short stacking energy: -50.745 Base-Backbone interact. energy: -0.224 local terms energy: -101.350675 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -3.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -490.207058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.207058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.207058 (E_RNA) where: Base-Base interactions energy: -329.977 where: short stacking energy: -155.559 Base-Backbone interact. energy: -0.002 local terms energy: -160.228715 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -471.395433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.395433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.395433 (E_RNA) where: Base-Base interactions energy: -314.225 where: short stacking energy: -136.956 Base-Backbone interact. energy: -0.182 local terms energy: -156.988725 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -22.389 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: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -474.662657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.662657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.662657 (E_RNA) where: Base-Base interactions energy: -326.289 where: short stacking energy: -154.827 Base-Backbone interact. energy: -0.160 local terms energy: -148.213748 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -445.689417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.689417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.689417 (E_RNA) where: Base-Base interactions energy: -296.223 where: short stacking energy: -136.020 Base-Backbone interact. energy: -0.055 local terms energy: -149.412191 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -408.885585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.885585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.885585 (E_RNA) where: Base-Base interactions energy: -275.526 where: short stacking energy: -118.544 Base-Backbone interact. energy: -0.216 local terms energy: -133.143221 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -351.875692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.875692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.875692 (E_RNA) where: Base-Base interactions energy: -234.609 where: short stacking energy: -112.132 Base-Backbone interact. energy: 1.218 local terms energy: -118.484668 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -25.754 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: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -254.427735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.427735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.427735 (E_RNA) where: Base-Base interactions energy: -136.504 where: short stacking energy: -78.735 Base-Backbone interact. energy: -0.183 local terms energy: -117.740844 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -17.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -219.300419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.300419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.300419 (E_RNA) where: Base-Base interactions energy: -143.208 where: short stacking energy: -61.744 Base-Backbone interact. energy: 0.741 local terms energy: -76.833619 where: bonds (distance) C4'-P energy: -9.175 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -9.730 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: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -156.846832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.846832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.846832 (E_RNA) where: Base-Base interactions energy: -58.121 where: short stacking energy: -54.889 Base-Backbone interact. energy: 0.607 local terms energy: -99.333220 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -14.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -140.653400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.653400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.653400 (E_RNA) where: Base-Base interactions energy: -62.345 where: short stacking energy: -47.726 Base-Backbone interact. energy: 0.604 local terms energy: -78.911926 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -6.648 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: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -483.873378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.873378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.873378 (E_RNA) where: Base-Base interactions energy: -335.267 where: short stacking energy: -149.122 Base-Backbone interact. energy: -2.194 local terms energy: -146.412920 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -43.746 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: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -474.105388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.105388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.105388 (E_RNA) where: Base-Base interactions energy: -317.916 where: short stacking energy: -149.869 Base-Backbone interact. energy: -0.010 local terms energy: -156.179449 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -457.565366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.565366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.565366 (E_RNA) where: Base-Base interactions energy: -312.383 where: short stacking energy: -147.768 Base-Backbone interact. energy: -0.336 local terms energy: -144.846698 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -19.056 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: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -450.354267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.354267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.354267 (E_RNA) where: Base-Base interactions energy: -308.164 where: short stacking energy: -140.602 Base-Backbone interact. energy: -0.065 local terms energy: -142.125722 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -418.355714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.355714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.355714 (E_RNA) where: Base-Base interactions energy: -291.436 where: short stacking energy: -105.571 Base-Backbone interact. energy: -0.319 local terms energy: -126.600118 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -25.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -348.181154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.181154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.181154 (E_RNA) where: Base-Base interactions energy: -224.732 where: short stacking energy: -98.014 Base-Backbone interact. energy: -0.590 local terms energy: -122.859569 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -25.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -261.865226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.865226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.865226 (E_RNA) where: Base-Base interactions energy: -152.258 where: short stacking energy: -87.384 Base-Backbone interact. energy: -0.534 local terms energy: -109.073773 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -21.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -275.864944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.864944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.864944 (E_RNA) where: Base-Base interactions energy: -182.494 where: short stacking energy: -79.112 Base-Backbone interact. energy: -0.589 local terms energy: -92.781645 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -16.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -134.970842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.970842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.970842 (E_RNA) where: Base-Base interactions energy: -45.425 where: short stacking energy: -29.347 Base-Backbone interact. energy: -1.538 local terms energy: -88.008339 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: 2.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -185.039149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.039149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.039149 (E_RNA) where: Base-Base interactions energy: -97.910 where: short stacking energy: -54.193 Base-Backbone interact. energy: -0.196 local terms energy: -86.933504 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -3.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -488.320150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.320150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.320150 (E_RNA) where: Base-Base interactions energy: -334.679 where: short stacking energy: -148.605 Base-Backbone interact. energy: -0.474 local terms energy: -153.166983 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -46.412 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: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -475.398082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.398082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.398082 (E_RNA) where: Base-Base interactions energy: -312.414 where: short stacking energy: -144.789 Base-Backbone interact. energy: -0.064 local terms energy: -162.919516 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -45.764 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: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -470.887874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.887874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.887874 (E_RNA) where: Base-Base interactions energy: -318.452 where: short stacking energy: -146.278 Base-Backbone interact. energy: -0.858 local terms energy: -151.577543 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -458.614350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.614350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.614350 (E_RNA) where: Base-Base interactions energy: -313.560 where: short stacking energy: -144.069 Base-Backbone interact. energy: -0.590 local terms energy: -144.464352 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -429.874696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.874696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.874696 (E_RNA) where: Base-Base interactions energy: -296.326 where: short stacking energy: -123.892 Base-Backbone interact. energy: -0.178 local terms energy: -133.370468 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -352.104335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.104335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.104335 (E_RNA) where: Base-Base interactions energy: -242.880 where: short stacking energy: -95.978 Base-Backbone interact. energy: -0.550 local terms energy: -108.674342 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -23.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -214.950892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.950892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.950892 (E_RNA) where: Base-Base interactions energy: -115.452 where: short stacking energy: -59.501 Base-Backbone interact. energy: -1.553 local terms energy: -97.946361 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -292.714770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.714770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.714770 (E_RNA) where: Base-Base interactions energy: -171.669 where: short stacking energy: -94.428 Base-Backbone interact. energy: -0.670 local terms energy: -120.376223 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -157.255775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.255775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.255775 (E_RNA) where: Base-Base interactions energy: -55.774 where: short stacking energy: -44.474 Base-Backbone interact. energy: 1.856 local terms energy: -103.337126 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -6.335 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: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -137.061849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.061849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.061849 (E_RNA) where: Base-Base interactions energy: -45.709 where: short stacking energy: -32.027 Base-Backbone interact. energy: -0.307 local terms energy: -91.046280 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -5.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -471.946715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.946715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.946715 (E_RNA) where: Base-Base interactions energy: -320.323 where: short stacking energy: -149.536 Base-Backbone interact. energy: -0.031 local terms energy: -151.592702 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -468.635522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.635522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.635522 (E_RNA) where: Base-Base interactions energy: -316.709 where: short stacking energy: -138.956 Base-Backbone interact. energy: -0.879 local terms energy: -151.048131 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -47.222 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: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -459.713013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.713013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.713013 (E_RNA) where: Base-Base interactions energy: -307.545 where: short stacking energy: -138.738 Base-Backbone interact. energy: -0.148 local terms energy: -152.019186 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -43.045 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: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -444.079595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.079595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.079595 (E_RNA) where: Base-Base interactions energy: -300.565 where: short stacking energy: -136.322 Base-Backbone interact. energy: -0.236 local terms energy: -143.279132 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -37.949 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: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -418.150256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.150256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.150256 (E_RNA) where: Base-Base interactions energy: -284.305 where: short stacking energy: -127.374 Base-Backbone interact. energy: -0.418 local terms energy: -133.426937 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -34.699 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: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -337.397866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.397866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.397866 (E_RNA) where: Base-Base interactions energy: -229.737 where: short stacking energy: -106.012 Base-Backbone interact. energy: -0.828 local terms energy: -106.833311 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -20.315 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: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -265.048649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.048649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.048649 (E_RNA) where: Base-Base interactions energy: -159.543 where: short stacking energy: -87.452 Base-Backbone interact. energy: -0.426 local terms energy: -105.080274 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -18.207 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: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -226.251071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.251071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.251071 (E_RNA) where: Base-Base interactions energy: -116.606 where: short stacking energy: -66.027 Base-Backbone interact. energy: 0.307 local terms energy: -109.952420 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -9.166 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: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -156.540973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.540973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.540973 (E_RNA) where: Base-Base interactions energy: -71.030 where: short stacking energy: -50.978 Base-Backbone interact. energy: -0.975 local terms energy: -84.535879 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -9.755 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: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -129.965198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.965198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.965198 (E_RNA) where: Base-Base interactions energy: -47.302 where: short stacking energy: -42.762 Base-Backbone interact. energy: 0.168 local terms energy: -82.831158 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -2.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -478.836998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.836998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.836998 (E_RNA) where: Base-Base interactions energy: -325.135 where: short stacking energy: -149.686 Base-Backbone interact. energy: -0.045 local terms energy: -153.657009 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -473.011880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.011880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.011880 (E_RNA) where: Base-Base interactions energy: -323.134 where: short stacking energy: -145.166 Base-Backbone interact. energy: -0.007 local terms energy: -149.870779 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -44.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -458.080402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.080402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.080402 (E_RNA) where: Base-Base interactions energy: -308.736 where: short stacking energy: -136.004 Base-Backbone interact. energy: -0.010 local terms energy: -149.334096 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -446.734435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.734435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.734435 (E_RNA) where: Base-Base interactions energy: -303.462 where: short stacking energy: -132.235 Base-Backbone interact. energy: -0.350 local terms energy: -142.922618 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -435.115366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.115366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.115366 (E_RNA) where: Base-Base interactions energy: -289.713 where: short stacking energy: -127.290 Base-Backbone interact. energy: -0.025 local terms energy: -145.377841 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -365.488939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.488939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.488939 (E_RNA) where: Base-Base interactions energy: -254.916 where: short stacking energy: -116.215 Base-Backbone interact. energy: -0.473 local terms energy: -110.100260 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -27.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -308.572439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.572439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.572439 (E_RNA) where: Base-Base interactions energy: -209.626 where: short stacking energy: -92.281 Base-Backbone interact. energy: 0.863 local terms energy: -99.809195 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -24.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -199.089383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.089383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.089383 (E_RNA) where: Base-Base interactions energy: -95.829 where: short stacking energy: -48.087 Base-Backbone interact. energy: -0.522 local terms energy: -102.738867 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -2.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -212.477255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.477255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.477255 (E_RNA) where: Base-Base interactions energy: -122.695 where: short stacking energy: -69.512 Base-Backbone interact. energy: -0.458 local terms energy: -89.324038 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -9.695 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: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -138.563935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.563935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.563935 (E_RNA) where: Base-Base interactions energy: -49.888 where: short stacking energy: -42.445 Base-Backbone interact. energy: -0.045 local terms energy: -88.630703 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: 2.681 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: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -473.714883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.714883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.714883 (E_RNA) where: Base-Base interactions energy: -314.473 where: short stacking energy: -139.948 Base-Backbone interact. energy: -0.221 local terms energy: -159.020142 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -469.534998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.534998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.534998 (E_RNA) where: Base-Base interactions energy: -315.901 where: short stacking energy: -139.985 Base-Backbone interact. energy: -0.069 local terms energy: -153.565086 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -41.151 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: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -448.122821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.122821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.122821 (E_RNA) where: Base-Base interactions energy: -302.710 where: short stacking energy: -130.848 Base-Backbone interact. energy: -0.107 local terms energy: -145.305475 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -34.451 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: 216 Temperature: 1.050000 Total energy: -448.313780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.313780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.313780 (E_RNA) where: Base-Base interactions energy: -305.034 where: short stacking energy: -139.143 Base-Backbone interact. energy: -0.144 local terms energy: -143.135679 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -386.326329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.326329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.326329 (E_RNA) where: Base-Base interactions energy: -255.596 where: short stacking energy: -115.090 Base-Backbone interact. energy: -1.711 local terms energy: -129.018916 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -407.119491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.119491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.119491 (E_RNA) where: Base-Base interactions energy: -272.990 where: short stacking energy: -116.849 Base-Backbone interact. energy: -0.010 local terms energy: -134.119051 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -292.391326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.391326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.391326 (E_RNA) where: Base-Base interactions energy: -192.120 where: short stacking energy: -94.693 Base-Backbone interact. energy: -0.690 local terms energy: -99.581610 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -16.851 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: 216 Temperature: 1.250000 Total energy: -229.736724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.736724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.736724 (E_RNA) where: Base-Base interactions energy: -127.917 where: short stacking energy: -61.019 Base-Backbone interact. energy: -0.610 local terms energy: -101.210139 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -9.614 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: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -216.051162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.051162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.051162 (E_RNA) where: Base-Base interactions energy: -121.736 where: short stacking energy: -75.259 Base-Backbone interact. energy: -0.862 local terms energy: -93.452824 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -10.938 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: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -146.887272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.887272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.887272 (E_RNA) where: Base-Base interactions energy: -52.776 where: short stacking energy: -42.299 Base-Backbone interact. energy: 0.905 local terms energy: -95.016097 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -6.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -481.382216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.382216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.382216 (E_RNA) where: Base-Base interactions energy: -323.330 where: short stacking energy: -149.724 Base-Backbone interact. energy: -0.993 local terms energy: -157.060131 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -49.895 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: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -464.302657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.302657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.302657 (E_RNA) where: Base-Base interactions energy: -316.651 where: short stacking energy: -149.850 Base-Backbone interact. energy: -0.006 local terms energy: -147.645063 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -18.774 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: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -446.426023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.426023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.426023 (E_RNA) where: Base-Base interactions energy: -303.702 where: short stacking energy: -142.164 Base-Backbone interact. energy: -0.177 local terms energy: -142.546746 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -447.783051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.783051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.783051 (E_RNA) where: Base-Base interactions energy: -301.495 where: short stacking energy: -141.673 Base-Backbone interact. energy: -0.342 local terms energy: -145.946234 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -44.128 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: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -385.113565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.113565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.113565 (E_RNA) where: Base-Base interactions energy: -249.001 where: short stacking energy: -108.794 Base-Backbone interact. energy: -1.865 local terms energy: -134.247943 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -21.192 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: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -430.496619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.496619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.496619 (E_RNA) where: Base-Base interactions energy: -290.812 where: short stacking energy: -135.296 Base-Backbone interact. energy: -0.134 local terms energy: -139.551320 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -356.224599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.224599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.224599 (E_RNA) where: Base-Base interactions energy: -242.602 where: short stacking energy: -97.619 Base-Backbone interact. energy: -0.190 local terms energy: -113.432505 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -27.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -259.305183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.305183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.305183 (E_RNA) where: Base-Base interactions energy: -150.883 where: short stacking energy: -64.973 Base-Backbone interact. energy: -0.057 local terms energy: -108.365025 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -10.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -216.663158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.663158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.663158 (E_RNA) where: Base-Base interactions energy: -116.267 where: short stacking energy: -63.165 Base-Backbone interact. energy: -0.763 local terms energy: -99.633806 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -14.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -132.207230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.207230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.207230 (E_RNA) where: Base-Base interactions energy: -51.022 where: short stacking energy: -41.963 Base-Backbone interact. energy: 0.211 local terms energy: -81.396177 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -12.749 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: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -485.149129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.149129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.149129 (E_RNA) where: Base-Base interactions energy: -325.418 where: short stacking energy: -145.534 Base-Backbone interact. energy: -1.470 local terms energy: -158.261229 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -463.656349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.656349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.656349 (E_RNA) where: Base-Base interactions energy: -318.042 where: short stacking energy: -141.906 Base-Backbone interact. energy: -0.002 local terms energy: -145.612296 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -455.841500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.841500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.841500 (E_RNA) where: Base-Base interactions energy: -311.294 where: short stacking energy: -133.790 Base-Backbone interact. energy: -0.039 local terms energy: -144.507634 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -44.827 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: 218 Temperature: 1.050000 Total energy: -437.953441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.953441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.953441 (E_RNA) where: Base-Base interactions energy: -303.522 where: short stacking energy: -134.554 Base-Backbone interact. energy: -0.070 local terms energy: -134.361064 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -438.038623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.038623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.038623 (E_RNA) where: Base-Base interactions energy: -298.475 where: short stacking energy: -131.659 Base-Backbone interact. energy: -0.065 local terms energy: -139.498606 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -20.083 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: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -383.320594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.320594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.320594 (E_RNA) where: Base-Base interactions energy: -253.904 where: short stacking energy: -112.814 Base-Backbone interact. energy: -1.098 local terms energy: -128.318107 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -344.169474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.169474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.169474 (E_RNA) where: Base-Base interactions energy: -220.632 where: short stacking energy: -97.244 Base-Backbone interact. energy: -0.314 local terms energy: -123.223217 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -23.999 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: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -270.908552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.908552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.908552 (E_RNA) where: Base-Base interactions energy: -168.515 where: short stacking energy: -70.347 Base-Backbone interact. energy: 0.447 local terms energy: -102.840778 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -13.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -214.673392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.673392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.673392 (E_RNA) where: Base-Base interactions energy: -117.777 where: short stacking energy: -64.683 Base-Backbone interact. energy: -0.223 local terms energy: -96.673991 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -20.289 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: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -145.915004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.915004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.915004 (E_RNA) where: Base-Base interactions energy: -50.502 where: short stacking energy: -46.145 Base-Backbone interact. energy: -0.370 local terms energy: -95.043640 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: 4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -493.136397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.136397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.136397 (E_RNA) where: Base-Base interactions energy: -328.855 where: short stacking energy: -143.714 Base-Backbone interact. energy: -0.031 local terms energy: -164.250228 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -462.460876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.460876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.460876 (E_RNA) where: Base-Base interactions energy: -311.481 where: short stacking energy: -141.414 Base-Backbone interact. energy: -0.011 local terms energy: -150.968286 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -447.292917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.292917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.292917 (E_RNA) where: Base-Base interactions energy: -296.917 where: short stacking energy: -128.284 Base-Backbone interact. energy: -1.357 local terms energy: -149.019077 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -452.449589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.449589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.449589 (E_RNA) where: Base-Base interactions energy: -302.849 where: short stacking energy: -140.378 Base-Backbone interact. energy: -0.657 local terms energy: -148.943767 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -44.598 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: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -436.539092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.539092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.539092 (E_RNA) where: Base-Base interactions energy: -291.349 where: short stacking energy: -129.068 Base-Backbone interact. energy: 0.401 local terms energy: -145.591058 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -39.895 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: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -404.534111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.534111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.534111 (E_RNA) where: Base-Base interactions energy: -275.735 where: short stacking energy: -117.683 Base-Backbone interact. energy: -0.879 local terms energy: -127.919431 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -327.091214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.091214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.091214 (E_RNA) where: Base-Base interactions energy: -196.090 where: short stacking energy: -96.973 Base-Backbone interact. energy: -0.354 local terms energy: -130.646296 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -26.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -260.478765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.478765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.478765 (E_RNA) where: Base-Base interactions energy: -159.570 where: short stacking energy: -68.660 Base-Backbone interact. energy: -0.318 local terms energy: -100.590286 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -11.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -191.576403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.576403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.576403 (E_RNA) where: Base-Base interactions energy: -101.672 where: short stacking energy: -52.446 Base-Backbone interact. energy: -0.464 local terms energy: -89.440832 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -7.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -143.039425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.039425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.039425 (E_RNA) where: Base-Base interactions energy: -64.568 where: short stacking energy: -46.480 Base-Backbone interact. energy: 0.778 local terms energy: -79.249536 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: 2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -491.509268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.509268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.509268 (E_RNA) where: Base-Base interactions energy: -324.240 where: short stacking energy: -149.367 Base-Backbone interact. energy: -0.002 local terms energy: -167.267221 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -475.502031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.502031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.502031 (E_RNA) where: Base-Base interactions energy: -319.434 where: short stacking energy: -145.130 Base-Backbone interact. energy: -0.255 local terms energy: -155.813426 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -45.920 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: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -434.576726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.576726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.576726 (E_RNA) where: Base-Base interactions energy: -304.713 where: short stacking energy: -120.915 Base-Backbone interact. energy: 0.165 local terms energy: -130.028932 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -446.194499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.194499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.194499 (E_RNA) where: Base-Base interactions energy: -301.744 where: short stacking energy: -136.390 Base-Backbone interact. energy: -0.608 local terms energy: -143.842406 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -44.906 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: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -393.137594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.137594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.137594 (E_RNA) where: Base-Base interactions energy: -261.540 where: short stacking energy: -127.628 Base-Backbone interact. energy: 0.189 local terms energy: -131.786461 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -438.282092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.282092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.282092 (E_RNA) where: Base-Base interactions energy: -301.825 where: short stacking energy: -141.100 Base-Backbone interact. energy: -0.680 local terms energy: -135.777295 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -332.499447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.499447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.499447 (E_RNA) where: Base-Base interactions energy: -222.238 where: short stacking energy: -108.769 Base-Backbone interact. energy: 1.922 local terms energy: -112.183716 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -242.137666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.137666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.137666 (E_RNA) where: Base-Base interactions energy: -142.821 where: short stacking energy: -59.639 Base-Backbone interact. energy: -0.074 local terms energy: -99.243470 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -14.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -204.600868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.600868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.600868 (E_RNA) where: Base-Base interactions energy: -114.505 where: short stacking energy: -63.130 Base-Backbone interact. energy: -1.100 local terms energy: -88.995852 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -5.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -145.681250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.681250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.681250 (E_RNA) where: Base-Base interactions energy: -63.697 where: short stacking energy: -45.603 Base-Backbone interact. energy: -0.170 local terms energy: -81.814078 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: 2.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -472.897637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.897637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.897637 (E_RNA) where: Base-Base interactions energy: -322.320 where: short stacking energy: -142.349 Base-Backbone interact. energy: -0.023 local terms energy: -150.554674 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -45.569 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: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -475.236981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.236981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.236981 (E_RNA) where: Base-Base interactions energy: -323.946 where: short stacking energy: -153.726 Base-Backbone interact. energy: -0.028 local terms energy: -151.262487 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -24.044 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: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -445.199783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.199783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.199783 (E_RNA) where: Base-Base interactions energy: -314.573 where: short stacking energy: -125.750 Base-Backbone interact. energy: -0.433 local terms energy: -130.193946 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -34.052 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: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -446.551238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.551238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.551238 (E_RNA) where: Base-Base interactions energy: -306.457 where: short stacking energy: -131.324 Base-Backbone interact. energy: -0.983 local terms energy: -139.111980 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -410.515171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.515171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.515171 (E_RNA) where: Base-Base interactions energy: -280.536 where: short stacking energy: -112.338 Base-Backbone interact. energy: -0.856 local terms energy: -129.122821 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -36.393 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: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -419.995000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.995000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.995000 (E_RNA) where: Base-Base interactions energy: -291.679 where: short stacking energy: -127.513 Base-Backbone interact. energy: -0.335 local terms energy: -127.981041 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -16.315 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: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -366.832428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.832428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.832428 (E_RNA) where: Base-Base interactions energy: -238.242 where: short stacking energy: -101.980 Base-Backbone interact. energy: -1.008 local terms energy: -127.582596 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -28.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -232.491740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.491740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.491740 (E_RNA) where: Base-Base interactions energy: -123.748 where: short stacking energy: -64.939 Base-Backbone interact. energy: 0.813 local terms energy: -109.556647 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -11.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -212.215002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.215002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.215002 (E_RNA) where: Base-Base interactions energy: -114.349 where: short stacking energy: -64.830 Base-Backbone interact. energy: -0.876 local terms energy: -96.990462 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -7.029 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: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -138.889287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.889287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.889287 (E_RNA) where: Base-Base interactions energy: -58.460 where: short stacking energy: -39.842 Base-Backbone interact. energy: -2.223 local terms energy: -78.206223 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: 0.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -486.629524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.629524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.629524 (E_RNA) where: Base-Base interactions energy: -327.292 where: short stacking energy: -151.666 Base-Backbone interact. energy: 0.539 local terms energy: -159.876094 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -44.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -476.379423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.379423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.379423 (E_RNA) where: Base-Base interactions energy: -320.307 where: short stacking energy: -140.407 Base-Backbone interact. energy: -0.279 local terms energy: -155.793753 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -442.794557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.794557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.794557 (E_RNA) where: Base-Base interactions energy: -291.306 where: short stacking energy: -130.357 Base-Backbone interact. energy: 0.136 local terms energy: -151.624790 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -41.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -438.953397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.953397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.953397 (E_RNA) where: Base-Base interactions energy: -302.934 where: short stacking energy: -126.457 Base-Backbone interact. energy: -0.083 local terms energy: -135.936892 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -31.537 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: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -432.981444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.981444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.981444 (E_RNA) where: Base-Base interactions energy: -290.464 where: short stacking energy: -134.613 Base-Backbone interact. energy: 0.195 local terms energy: -142.712851 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -17.917 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: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -401.439714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.439714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.439714 (E_RNA) where: Base-Base interactions energy: -283.439 where: short stacking energy: -110.592 Base-Backbone interact. energy: 1.965 local terms energy: -119.965120 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -29.193 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: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -353.673642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.673642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.673642 (E_RNA) where: Base-Base interactions energy: -232.206 where: short stacking energy: -100.818 Base-Backbone interact. energy: -0.765 local terms energy: -120.702028 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -28.879 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: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -211.817650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.817650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.817650 (E_RNA) where: Base-Base interactions energy: -112.500 where: short stacking energy: -69.877 Base-Backbone interact. energy: 0.026 local terms energy: -99.343401 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -14.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -207.826142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.826142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.826142 (E_RNA) where: Base-Base interactions energy: -124.043 where: short stacking energy: -75.575 Base-Backbone interact. energy: 0.688 local terms energy: -84.470474 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -6.997 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: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -135.116734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.116734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.116734 (E_RNA) where: Base-Base interactions energy: -59.564 where: short stacking energy: -42.391 Base-Backbone interact. energy: 0.731 local terms energy: -76.283812 where: bonds (distance) C4'-P energy: -10.366 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -4.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -473.328232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.328232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.328232 (E_RNA) where: Base-Base interactions energy: -316.986 where: short stacking energy: -145.465 Base-Backbone interact. energy: -0.001 local terms energy: -156.341579 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -43.908 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: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -458.792216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.792216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.792216 (E_RNA) where: Base-Base interactions energy: -306.737 where: short stacking energy: -131.764 Base-Backbone interact. energy: -0.105 local terms energy: -151.950486 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -45.336 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: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -463.184236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.184236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.184236 (E_RNA) where: Base-Base interactions energy: -313.661 where: short stacking energy: -135.613 Base-Backbone interact. energy: -0.146 local terms energy: -149.377196 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -447.897066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.897066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.897066 (E_RNA) where: Base-Base interactions energy: -304.959 where: short stacking energy: -139.772 Base-Backbone interact. energy: -0.121 local terms energy: -142.817828 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -452.922652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.922652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.922652 (E_RNA) where: Base-Base interactions energy: -304.409 where: short stacking energy: -136.226 Base-Backbone interact. energy: -0.021 local terms energy: -148.492441 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -390.025086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.025086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.025086 (E_RNA) where: Base-Base interactions energy: -255.543 where: short stacking energy: -111.480 Base-Backbone interact. energy: -0.405 local terms energy: -134.077058 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -30.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -376.210939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.210939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.210939 (E_RNA) where: Base-Base interactions energy: -248.464 where: short stacking energy: -91.193 Base-Backbone interact. energy: -0.894 local terms energy: -126.852909 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -219.098320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.098320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.098320 (E_RNA) where: Base-Base interactions energy: -119.140 where: short stacking energy: -60.537 Base-Backbone interact. energy: 2.190 local terms energy: -102.147788 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -11.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -208.009175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.009175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.009175 (E_RNA) where: Base-Base interactions energy: -111.664 where: short stacking energy: -56.723 Base-Backbone interact. energy: -0.243 local terms energy: -96.101769 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -7.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -134.544123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.544123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.544123 (E_RNA) where: Base-Base interactions energy: -59.579 where: short stacking energy: -42.478 Base-Backbone interact. energy: 2.929 local terms energy: -77.893932 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: 2.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -476.714584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.714584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.714584 (E_RNA) where: Base-Base interactions energy: -323.398 where: short stacking energy: -154.263 Base-Backbone interact. energy: -0.002 local terms energy: -153.314639 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -45.009 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: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -457.293153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.293153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.293153 (E_RNA) where: Base-Base interactions energy: -301.467 where: short stacking energy: -140.429 Base-Backbone interact. energy: 1.074 local terms energy: -156.900426 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -44.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -453.089986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.089986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.089986 (E_RNA) where: Base-Base interactions energy: -307.051 where: short stacking energy: -148.508 Base-Backbone interact. energy: 0.114 local terms energy: -146.152657 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -42.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -454.147053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.147053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.147053 (E_RNA) where: Base-Base interactions energy: -312.002 where: short stacking energy: -138.296 Base-Backbone interact. energy: -0.147 local terms energy: -141.998052 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -20.798 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: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -439.915071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.915071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.915071 (E_RNA) where: Base-Base interactions energy: -299.463 where: short stacking energy: -139.271 Base-Backbone interact. energy: 1.894 local terms energy: -142.346002 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -383.074191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.074191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.074191 (E_RNA) where: Base-Base interactions energy: -259.236 where: short stacking energy: -113.320 Base-Backbone interact. energy: -0.791 local terms energy: -123.047950 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -30.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -398.374731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.374731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.374731 (E_RNA) where: Base-Base interactions energy: -275.488 where: short stacking energy: -116.774 Base-Backbone interact. energy: -0.916 local terms energy: -121.970770 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -30.191 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: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -211.565479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.565479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.565479 (E_RNA) where: Base-Base interactions energy: -113.715 where: short stacking energy: -60.122 Base-Backbone interact. energy: -0.345 local terms energy: -97.505409 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -4.208 tors. eta vs tors. theta energy: -13.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -201.618401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.618401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.618401 (E_RNA) where: Base-Base interactions energy: -116.231 where: short stacking energy: -63.369 Base-Backbone interact. energy: -0.715 local terms energy: -84.672660 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -5.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -136.382287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.382287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.382287 (E_RNA) where: Base-Base interactions energy: -51.128 where: short stacking energy: -44.278 Base-Backbone interact. energy: 0.468 local terms energy: -85.722273 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -1.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -482.960013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.960013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.960013 (E_RNA) where: Base-Base interactions energy: -324.936 where: short stacking energy: -148.610 Base-Backbone interact. energy: -0.856 local terms energy: -157.167905 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -459.086737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.086737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.086737 (E_RNA) where: Base-Base interactions energy: -305.480 where: short stacking energy: -139.621 Base-Backbone interact. energy: -0.004 local terms energy: -153.602829 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -449.148630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.148630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.148630 (E_RNA) where: Base-Base interactions energy: -308.783 where: short stacking energy: -135.876 Base-Backbone interact. energy: 1.392 local terms energy: -141.757590 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -455.240663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.240663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.240663 (E_RNA) where: Base-Base interactions energy: -311.612 where: short stacking energy: -135.361 Base-Backbone interact. energy: -0.163 local terms energy: -143.465734 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -45.026 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: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -438.445453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.445453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.445453 (E_RNA) where: Base-Base interactions energy: -291.183 where: short stacking energy: -129.992 Base-Backbone interact. energy: -0.461 local terms energy: -146.802136 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -18.469 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: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -388.952206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.952206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.952206 (E_RNA) where: Base-Base interactions energy: -249.327 where: short stacking energy: -115.592 Base-Backbone interact. energy: -0.308 local terms energy: -139.317379 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -38.305 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: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -345.551264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.551264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.551264 (E_RNA) where: Base-Base interactions energy: -231.594 where: short stacking energy: -89.144 Base-Backbone interact. energy: -1.485 local terms energy: -112.472512 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -26.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -214.299499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.299499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.299499 (E_RNA) where: Base-Base interactions energy: -96.230 where: short stacking energy: -56.976 Base-Backbone interact. energy: -2.331 local terms energy: -115.739148 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -10.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -205.726788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.726788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.726788 (E_RNA) where: Base-Base interactions energy: -111.709 where: short stacking energy: -71.107 Base-Backbone interact. energy: 5.464 local terms energy: -99.481385 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -10.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -137.628909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.628909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.628909 (E_RNA) where: Base-Base interactions energy: -57.611 where: short stacking energy: -54.087 Base-Backbone interact. energy: 1.177 local terms energy: -81.195304 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -6.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -480.271015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.271015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.271015 (E_RNA) where: Base-Base interactions energy: -318.382 where: short stacking energy: -150.317 Base-Backbone interact. energy: 1.177 local terms energy: -163.065899 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -44.218 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: 226 Temperature: 0.950000 Total energy: -478.557769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.557769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.557769 (E_RNA) where: Base-Base interactions energy: -323.969 where: short stacking energy: -152.052 Base-Backbone interact. energy: -0.645 local terms energy: -153.943613 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -43.864 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: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -443.992605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.992605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.992605 (E_RNA) where: Base-Base interactions energy: -298.383 where: short stacking energy: -134.688 Base-Backbone interact. energy: -0.181 local terms energy: -145.428508 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -18.684 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: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -435.954734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.954734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.954734 (E_RNA) where: Base-Base interactions energy: -297.666 where: short stacking energy: -126.358 Base-Backbone interact. energy: 0.272 local terms energy: -138.560679 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -17.898 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: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -426.019663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.019663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.019663 (E_RNA) where: Base-Base interactions energy: -284.206 where: short stacking energy: -126.689 Base-Backbone interact. energy: -0.182 local terms energy: -141.632015 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -21.615 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: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -393.583745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.583745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.583745 (E_RNA) where: Base-Base interactions energy: -260.577 where: short stacking energy: -123.503 Base-Backbone interact. energy: -1.521 local terms energy: -131.485939 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -338.915146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.915146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.915146 (E_RNA) where: Base-Base interactions energy: -218.832 where: short stacking energy: -97.219 Base-Backbone interact. energy: 3.168 local terms energy: -123.251429 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -29.549 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: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -220.912489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.912489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.912489 (E_RNA) where: Base-Base interactions energy: -125.129 where: short stacking energy: -85.777 Base-Backbone interact. energy: -0.411 local terms energy: -95.372133 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -18.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -202.925396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.925396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.925396 (E_RNA) where: Base-Base interactions energy: -97.962 where: short stacking energy: -55.456 Base-Backbone interact. energy: -1.280 local terms energy: -103.683421 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -10.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -133.516763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.516763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.516763 (E_RNA) where: Base-Base interactions energy: -60.571 where: short stacking energy: -38.269 Base-Backbone interact. energy: 0.501 local terms energy: -73.445973 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: 4.315 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: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -476.592491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.592491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.592491 (E_RNA) where: Base-Base interactions energy: -320.059 where: short stacking energy: -148.615 Base-Backbone interact. energy: -0.002 local terms energy: -156.531489 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -48.363 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: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -472.386728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.386728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.386728 (E_RNA) where: Base-Base interactions energy: -321.749 where: short stacking energy: -143.290 Base-Backbone interact. energy: -1.499 local terms energy: -149.138403 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -452.801446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.801446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.801446 (E_RNA) where: Base-Base interactions energy: -301.584 where: short stacking energy: -136.605 Base-Backbone interact. energy: -0.798 local terms energy: -150.419232 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -434.601057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.601057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.601057 (E_RNA) where: Base-Base interactions energy: -286.572 where: short stacking energy: -126.310 Base-Backbone interact. energy: -0.560 local terms energy: -147.469163 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -405.760083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.760083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.760083 (E_RNA) where: Base-Base interactions energy: -278.530 where: short stacking energy: -124.553 Base-Backbone interact. energy: -0.221 local terms energy: -127.009221 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -385.472684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.472684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.472684 (E_RNA) where: Base-Base interactions energy: -265.893 where: short stacking energy: -112.878 Base-Backbone interact. energy: 2.024 local terms energy: -121.604158 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -371.104096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.104096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.104096 (E_RNA) where: Base-Base interactions energy: -242.413 where: short stacking energy: -96.342 Base-Backbone interact. energy: -0.417 local terms energy: -128.274235 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -27.850 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: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -212.092017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.092017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.092017 (E_RNA) where: Base-Base interactions energy: -125.070 where: short stacking energy: -73.244 Base-Backbone interact. energy: -0.362 local terms energy: -86.659605 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -12.461 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: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -213.928246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.928246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.928246 (E_RNA) where: Base-Base interactions energy: -119.343 where: short stacking energy: -66.778 Base-Backbone interact. energy: -1.020 local terms energy: -93.565693 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -19.235 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: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -137.794039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.794039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.794039 (E_RNA) where: Base-Base interactions energy: -58.506 where: short stacking energy: -58.487 Base-Backbone interact. energy: -0.212 local terms energy: -79.076384 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -1.756 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -474.997954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.997954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.997954 (E_RNA) where: Base-Base interactions energy: -316.753 where: short stacking energy: -143.070 Base-Backbone interact. energy: -0.100 local terms energy: -158.144093 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -464.076799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.076799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.076799 (E_RNA) where: Base-Base interactions energy: -317.835 where: short stacking energy: -151.235 Base-Backbone interact. energy: -0.255 local terms energy: -145.986473 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -41.180 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: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -452.669633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.669633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.669633 (E_RNA) where: Base-Base interactions energy: -302.649 where: short stacking energy: -140.556 Base-Backbone interact. energy: -0.024 local terms energy: -149.995917 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -17.228 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: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -426.802756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.802756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.802756 (E_RNA) where: Base-Base interactions energy: -289.731 where: short stacking energy: -123.859 Base-Backbone interact. energy: 0.236 local terms energy: -137.307484 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -32.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -408.872468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.872468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.872468 (E_RNA) where: Base-Base interactions energy: -267.024 where: short stacking energy: -129.196 Base-Backbone interact. energy: -0.508 local terms energy: -141.340465 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -391.780321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.780321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.780321 (E_RNA) where: Base-Base interactions energy: -254.628 where: short stacking energy: -119.443 Base-Backbone interact. energy: -0.366 local terms energy: -136.786688 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -326.750744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.750744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.750744 (E_RNA) where: Base-Base interactions energy: -220.357 where: short stacking energy: -95.728 Base-Backbone interact. energy: 0.357 local terms energy: -106.750893 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -22.111 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: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -216.497131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.497131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.497131 (E_RNA) where: Base-Base interactions energy: -112.724 where: short stacking energy: -74.195 Base-Backbone interact. energy: -1.436 local terms energy: -102.337146 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -6.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -212.106455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.106455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.106455 (E_RNA) where: Base-Base interactions energy: -120.324 where: short stacking energy: -55.508 Base-Backbone interact. energy: 0.246 local terms energy: -92.028317 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -14.423 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: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -137.451834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.451834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.451834 (E_RNA) where: Base-Base interactions energy: -46.141 where: short stacking energy: -39.132 Base-Backbone interact. energy: 0.957 local terms energy: -92.266981 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -0.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -474.506166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.506166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.506166 (E_RNA) where: Base-Base interactions energy: -317.570 where: short stacking energy: -150.284 Base-Backbone interact. energy: -0.093 local terms energy: -156.843245 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -453.383941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.383941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.383941 (E_RNA) where: Base-Base interactions energy: -306.435 where: short stacking energy: -137.949 Base-Backbone interact. energy: -0.106 local terms energy: -146.842393 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -12.971 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: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -465.365062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.365062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.365062 (E_RNA) where: Base-Base interactions energy: -318.057 where: short stacking energy: -144.514 Base-Backbone interact. energy: -0.056 local terms energy: -147.252857 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -441.316678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.316678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.316678 (E_RNA) where: Base-Base interactions energy: -301.055 where: short stacking energy: -143.391 Base-Backbone interact. energy: -0.038 local terms energy: -140.224200 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -386.337389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.337389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.337389 (E_RNA) where: Base-Base interactions energy: -264.708 where: short stacking energy: -124.770 Base-Backbone interact. energy: 1.605 local terms energy: -123.234268 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -34.441 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: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -405.714406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.714406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.714406 (E_RNA) where: Base-Base interactions energy: -263.260 where: short stacking energy: -113.055 Base-Backbone interact. energy: -0.294 local terms energy: -142.160712 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -345.455741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.455741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.455741 (E_RNA) where: Base-Base interactions energy: -226.164 where: short stacking energy: -102.101 Base-Backbone interact. energy: -0.194 local terms energy: -119.098492 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -29.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -230.988339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.988339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.988339 (E_RNA) where: Base-Base interactions energy: -121.771 where: short stacking energy: -61.624 Base-Backbone interact. energy: -0.307 local terms energy: -108.910580 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -4.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -197.697893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.697893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.697893 (E_RNA) where: Base-Base interactions energy: -110.608 where: short stacking energy: -64.094 Base-Backbone interact. energy: 0.691 local terms energy: -87.780800 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -11.990 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: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -140.418880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.418880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.418880 (E_RNA) where: Base-Base interactions energy: -54.030 where: short stacking energy: -51.811 Base-Backbone interact. energy: -0.366 local terms energy: -86.022784 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: -5.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -469.370628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.370628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.370628 (E_RNA) where: Base-Base interactions energy: -312.725 where: short stacking energy: -145.497 Base-Backbone interact. energy: -0.046 local terms energy: -156.599200 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -464.120037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.120037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.120037 (E_RNA) where: Base-Base interactions energy: -311.589 where: short stacking energy: -147.717 Base-Backbone interact. energy: 0.512 local terms energy: -153.042657 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -43.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -462.198924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.198924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.198924 (E_RNA) where: Base-Base interactions energy: -313.790 where: short stacking energy: -139.707 Base-Backbone interact. energy: -0.005 local terms energy: -148.404446 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -46.123 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: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -439.105289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.105289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.105289 (E_RNA) where: Base-Base interactions energy: -288.931 where: short stacking energy: -131.766 Base-Backbone interact. energy: -0.025 local terms energy: -150.149282 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -41.462 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: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -418.378007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.378007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.378007 (E_RNA) where: Base-Base interactions energy: -277.988 where: short stacking energy: -122.880 Base-Backbone interact. energy: -0.625 local terms energy: -139.764480 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -17.738 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: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -401.333345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.333345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.333345 (E_RNA) where: Base-Base interactions energy: -279.372 where: short stacking energy: -120.061 Base-Backbone interact. energy: -0.255 local terms energy: -121.706308 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -327.011505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.011505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.011505 (E_RNA) where: Base-Base interactions energy: -210.245 where: short stacking energy: -85.271 Base-Backbone interact. energy: -0.882 local terms energy: -115.884415 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -219.588913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.588913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.588913 (E_RNA) where: Base-Base interactions energy: -126.680 where: short stacking energy: -66.286 Base-Backbone interact. energy: -1.202 local terms energy: -91.706245 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -10.227 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: 230 Temperature: 1.300000 Total energy: -178.913065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.913065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.913065 (E_RNA) where: Base-Base interactions energy: -95.281 where: short stacking energy: -56.842 Base-Backbone interact. energy: -0.301 local terms energy: -83.331055 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -4.860 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: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -133.529656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.529656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.529656 (E_RNA) where: Base-Base interactions energy: -46.132 where: short stacking energy: -36.497 Base-Backbone interact. energy: 0.070 local terms energy: -87.467573 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -2.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -460.730410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.730410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.730410 (E_RNA) where: Base-Base interactions energy: -311.411 where: short stacking energy: -128.568 Base-Backbone interact. energy: 0.039 local terms energy: -149.358103 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -25.809 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: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -457.892990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.892990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.892990 (E_RNA) where: Base-Base interactions energy: -302.144 where: short stacking energy: -133.158 Base-Backbone interact. energy: -0.733 local terms energy: -155.016119 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -41.395 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: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -467.446220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.446220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.446220 (E_RNA) where: Base-Base interactions energy: -310.357 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.026 local terms energy: -157.062410 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -448.111001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.111001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.111001 (E_RNA) where: Base-Base interactions energy: -305.813 where: short stacking energy: -138.394 Base-Backbone interact. energy: -0.045 local terms energy: -142.252798 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -440.491603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.491603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.491603 (E_RNA) where: Base-Base interactions energy: -295.698 where: short stacking energy: -131.331 Base-Backbone interact. energy: -0.261 local terms energy: -144.532423 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -22.088 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: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -396.983745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.983745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.983745 (E_RNA) where: Base-Base interactions energy: -273.156 where: short stacking energy: -119.133 Base-Backbone interact. energy: -0.239 local terms energy: -123.588346 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -34.963 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: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -346.327933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.327933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.327933 (E_RNA) where: Base-Base interactions energy: -212.632 where: short stacking energy: -103.859 Base-Backbone interact. energy: 0.105 local terms energy: -133.800642 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -223.439213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.439213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.439213 (E_RNA) where: Base-Base interactions energy: -129.793 where: short stacking energy: -71.250 Base-Backbone interact. energy: -0.414 local terms energy: -93.232224 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -8.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -143.916374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.916374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.916374 (E_RNA) where: Base-Base interactions energy: -62.577 where: short stacking energy: -52.120 Base-Backbone interact. energy: -0.433 local terms energy: -80.906541 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -3.274 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: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -148.665210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.665210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.665210 (E_RNA) where: Base-Base interactions energy: -53.515 where: short stacking energy: -40.649 Base-Backbone interact. energy: -0.022 local terms energy: -95.127695 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -13.425 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: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -477.121764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.121764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.121764 (E_RNA) where: Base-Base interactions energy: -318.798 where: short stacking energy: -142.454 Base-Backbone interact. energy: -0.125 local terms energy: -158.198034 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -46.495 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: 232 Temperature: 0.950000 Total energy: -467.219930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.219930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.219930 (E_RNA) where: Base-Base interactions energy: -314.700 where: short stacking energy: -145.462 Base-Backbone interact. energy: -0.112 local terms energy: -152.407900 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -26.325 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: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -468.834443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.834443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.834443 (E_RNA) where: Base-Base interactions energy: -315.206 where: short stacking energy: -144.802 Base-Backbone interact. energy: -0.609 local terms energy: -153.019464 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -21.535 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: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -443.213314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.213314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.213314 (E_RNA) where: Base-Base interactions energy: -292.978 where: short stacking energy: -135.409 Base-Backbone interact. energy: -0.500 local terms energy: -149.734980 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -400.413548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.413548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.413548 (E_RNA) where: Base-Base interactions energy: -271.008 where: short stacking energy: -118.766 Base-Backbone interact. energy: -0.896 local terms energy: -128.509437 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -34.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -399.164149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.164149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.164149 (E_RNA) where: Base-Base interactions energy: -260.613 where: short stacking energy: -111.133 Base-Backbone interact. energy: -0.115 local terms energy: -138.435918 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -18.489 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: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -363.076422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.076422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.076422 (E_RNA) where: Base-Base interactions energy: -241.617 where: short stacking energy: -109.164 Base-Backbone interact. energy: 1.831 local terms energy: -123.290406 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -31.847 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: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -221.878662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.878662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.878662 (E_RNA) where: Base-Base interactions energy: -111.881 where: short stacking energy: -63.214 Base-Backbone interact. energy: -0.433 local terms energy: -109.564183 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -13.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -151.792102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.792102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.792102 (E_RNA) where: Base-Base interactions energy: -62.580 where: short stacking energy: -44.086 Base-Backbone interact. energy: 2.572 local terms energy: -91.784000 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -132.114357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.114357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.114357 (E_RNA) where: Base-Base interactions energy: -57.138 where: short stacking energy: -47.152 Base-Backbone interact. energy: 1.260 local terms energy: -76.236228 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -3.973 tors. eta vs tors. theta energy: -0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -482.906872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.906872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.906872 (E_RNA) where: Base-Base interactions energy: -321.435 where: short stacking energy: -138.105 Base-Backbone interact. energy: -0.004 local terms energy: -161.467742 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -45.927 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: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -471.737480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.737480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.737480 (E_RNA) where: Base-Base interactions energy: -315.219 where: short stacking energy: -143.831 Base-Backbone interact. energy: -0.043 local terms energy: -156.475133 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -462.176864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.176864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.176864 (E_RNA) where: Base-Base interactions energy: -317.626 where: short stacking energy: -141.976 Base-Backbone interact. energy: -0.123 local terms energy: -144.427798 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -23.071 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: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -432.297275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.297275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.297275 (E_RNA) where: Base-Base interactions energy: -296.122 where: short stacking energy: -136.589 Base-Backbone interact. energy: -0.021 local terms energy: -136.154136 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -380.319364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.319364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.319364 (E_RNA) where: Base-Base interactions energy: -256.588 where: short stacking energy: -107.411 Base-Backbone interact. energy: -0.116 local terms energy: -123.614729 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -23.326 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: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -357.882767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.882767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.882767 (E_RNA) where: Base-Base interactions energy: -232.017 where: short stacking energy: -99.007 Base-Backbone interact. energy: 0.384 local terms energy: -126.249223 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -384.301503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.301503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.301503 (E_RNA) where: Base-Base interactions energy: -254.800 where: short stacking energy: -113.630 Base-Backbone interact. energy: -0.590 local terms energy: -128.910595 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -214.425564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.425564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.425564 (E_RNA) where: Base-Base interactions energy: -107.140 where: short stacking energy: -61.640 Base-Backbone interact. energy: -0.064 local terms energy: -107.221466 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -8.053 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: 233 Temperature: 1.300000 Total energy: -155.820874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.820874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.820874 (E_RNA) where: Base-Base interactions energy: -72.750 where: short stacking energy: -43.238 Base-Backbone interact. energy: -0.231 local terms energy: -82.840173 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: 1.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -149.435306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.435306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.435306 (E_RNA) where: Base-Base interactions energy: -76.612 where: short stacking energy: -42.680 Base-Backbone interact. energy: -1.624 local terms energy: -71.199979 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -1.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -482.837354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.837354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.837354 (E_RNA) where: Base-Base interactions energy: -324.375 where: short stacking energy: -144.320 Base-Backbone interact. energy: -0.329 local terms energy: -158.133563 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -46.177 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: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -463.408954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.408954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.408954 (E_RNA) where: Base-Base interactions energy: -307.777 where: short stacking energy: -135.798 Base-Backbone interact. energy: -0.205 local terms energy: -155.426969 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -456.736608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.736608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.736608 (E_RNA) where: Base-Base interactions energy: -315.060 where: short stacking energy: -144.857 Base-Backbone interact. energy: -1.118 local terms energy: -140.558501 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -20.223 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: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -454.254522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.254522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.254522 (E_RNA) where: Base-Base interactions energy: -303.657 where: short stacking energy: -140.741 Base-Backbone interact. energy: -0.017 local terms energy: -150.580646 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -26.448 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: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -401.360877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.360877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.360877 (E_RNA) where: Base-Base interactions energy: -265.602 where: short stacking energy: -129.557 Base-Backbone interact. energy: -0.604 local terms energy: -135.155049 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -355.519519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.519519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.519519 (E_RNA) where: Base-Base interactions energy: -234.912 where: short stacking energy: -100.134 Base-Backbone interact. energy: -0.642 local terms energy: -119.965997 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -31.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -381.637736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.637736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.637736 (E_RNA) where: Base-Base interactions energy: -251.628 where: short stacking energy: -113.235 Base-Backbone interact. energy: -0.251 local terms energy: -129.759271 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -231.593645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.593645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.593645 (E_RNA) where: Base-Base interactions energy: -127.156 where: short stacking energy: -74.483 Base-Backbone interact. energy: -0.831 local terms energy: -103.607086 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -16.215 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: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -215.474946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.474946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.474946 (E_RNA) where: Base-Base interactions energy: -121.393 where: short stacking energy: -71.061 Base-Backbone interact. energy: -0.309 local terms energy: -93.772654 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -7.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -136.230262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.230262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.230262 (E_RNA) where: Base-Base interactions energy: -47.477 where: short stacking energy: -40.420 Base-Backbone interact. energy: 3.285 local terms energy: -92.037536 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -7.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -483.275909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.275909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.275909 (E_RNA) where: Base-Base interactions energy: -327.708 where: short stacking energy: -148.190 Base-Backbone interact. energy: -0.053 local terms energy: -155.514841 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -476.167296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.167296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.167296 (E_RNA) where: Base-Base interactions energy: -323.355 where: short stacking energy: -130.939 Base-Backbone interact. energy: -1.064 local terms energy: -151.748483 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -37.808 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: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -465.486649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.486649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.486649 (E_RNA) where: Base-Base interactions energy: -316.021 where: short stacking energy: -146.787 Base-Backbone interact. energy: -0.051 local terms energy: -149.414578 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -23.579 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: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -397.844030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.844030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.844030 (E_RNA) where: Base-Base interactions energy: -258.386 where: short stacking energy: -118.421 Base-Backbone interact. energy: -0.048 local terms energy: -139.409607 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -451.572509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.572509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.572509 (E_RNA) where: Base-Base interactions energy: -298.764 where: short stacking energy: -141.452 Base-Backbone interact. energy: 0.070 local terms energy: -152.878582 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -393.741057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.741057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.741057 (E_RNA) where: Base-Base interactions energy: -250.804 where: short stacking energy: -126.479 Base-Backbone interact. energy: -1.042 local terms energy: -141.894472 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -363.906650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.906650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.906650 (E_RNA) where: Base-Base interactions energy: -233.967 where: short stacking energy: -103.477 Base-Backbone interact. energy: -0.190 local terms energy: -129.750437 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -15.247 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: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -222.535436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.535436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.535436 (E_RNA) where: Base-Base interactions energy: -116.999 where: short stacking energy: -63.502 Base-Backbone interact. energy: -3.039 local terms energy: -102.496749 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -8.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -202.060038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.060038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.060038 (E_RNA) where: Base-Base interactions energy: -114.256 where: short stacking energy: -64.021 Base-Backbone interact. energy: 1.294 local terms energy: -89.098614 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -9.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -136.623129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.623129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.623129 (E_RNA) where: Base-Base interactions energy: -45.296 where: short stacking energy: -28.444 Base-Backbone interact. energy: -1.096 local terms energy: -90.232001 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: 5.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -471.457866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.457866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.457866 (E_RNA) where: Base-Base interactions energy: -319.838 where: short stacking energy: -143.907 Base-Backbone interact. energy: -0.560 local terms energy: -151.060618 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -18.755 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: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -455.247150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.247150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.247150 (E_RNA) where: Base-Base interactions energy: -316.338 where: short stacking energy: -133.115 Base-Backbone interact. energy: -1.048 local terms energy: -137.861131 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -41.038 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: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -444.219357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.219357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.219357 (E_RNA) where: Base-Base interactions energy: -298.297 where: short stacking energy: -129.776 Base-Backbone interact. energy: -0.614 local terms energy: -145.308301 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -38.365 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: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -401.792852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.792852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.792852 (E_RNA) where: Base-Base interactions energy: -265.147 where: short stacking energy: -120.317 Base-Backbone interact. energy: -0.265 local terms energy: -136.380920 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -440.281172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.281172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.281172 (E_RNA) where: Base-Base interactions energy: -302.573 where: short stacking energy: -137.067 Base-Backbone interact. energy: 1.786 local terms energy: -139.494807 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -356.990017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.990017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.990017 (E_RNA) where: Base-Base interactions energy: -230.194 where: short stacking energy: -113.118 Base-Backbone interact. energy: 0.709 local terms energy: -127.504763 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -32.314 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: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -357.518455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.518455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.518455 (E_RNA) where: Base-Base interactions energy: -236.518 where: short stacking energy: -111.688 Base-Backbone interact. energy: 0.260 local terms energy: -121.260340 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -223.846408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.846408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.846408 (E_RNA) where: Base-Base interactions energy: -121.891 where: short stacking energy: -76.528 Base-Backbone interact. energy: -1.162 local terms energy: -100.793698 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -11.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -191.894373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.894373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.894373 (E_RNA) where: Base-Base interactions energy: -111.657 where: short stacking energy: -56.241 Base-Backbone interact. energy: -0.302 local terms energy: -79.935565 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -7.829 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: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -126.867362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.867362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.867362 (E_RNA) where: Base-Base interactions energy: -52.231 where: short stacking energy: -41.707 Base-Backbone interact. energy: -0.119 local terms energy: -74.516716 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -12.669 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: 237 Temperature: 0.900000 Total energy: -482.439988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.439988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.439988 (E_RNA) where: Base-Base interactions energy: -331.150 where: short stacking energy: -150.630 Base-Backbone interact. energy: 0.248 local terms energy: -151.538498 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -472.390522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.390522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.390522 (E_RNA) where: Base-Base interactions energy: -319.639 where: short stacking energy: -143.320 Base-Backbone interact. energy: -0.098 local terms energy: -152.653825 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -460.874459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.874459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.874459 (E_RNA) where: Base-Base interactions energy: -308.477 where: short stacking energy: -149.387 Base-Backbone interact. energy: -0.011 local terms energy: -152.386352 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -455.503745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.503745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.503745 (E_RNA) where: Base-Base interactions energy: -300.463 where: short stacking energy: -142.103 Base-Backbone interact. energy: -0.728 local terms energy: -154.312728 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -409.016676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.016676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.016676 (E_RNA) where: Base-Base interactions energy: -273.428 where: short stacking energy: -126.674 Base-Backbone interact. energy: -0.172 local terms energy: -135.417153 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -32.734 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: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -357.046492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.046492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.046492 (E_RNA) where: Base-Base interactions energy: -236.796 where: short stacking energy: -109.902 Base-Backbone interact. energy: -1.398 local terms energy: -118.852814 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -13.038 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: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -356.669002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.669002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.669002 (E_RNA) where: Base-Base interactions energy: -239.353 where: short stacking energy: -108.100 Base-Backbone interact. energy: -0.740 local terms energy: -116.575793 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -29.999 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: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -219.223241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.223241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.223241 (E_RNA) where: Base-Base interactions energy: -115.640 where: short stacking energy: -61.764 Base-Backbone interact. energy: 0.695 local terms energy: -104.278353 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -9.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -191.121789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.121789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.121789 (E_RNA) where: Base-Base interactions energy: -99.612 where: short stacking energy: -51.620 Base-Backbone interact. energy: -0.967 local terms energy: -90.542880 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -6.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -137.727415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.727415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.727415 (E_RNA) where: Base-Base interactions energy: -56.108 where: short stacking energy: -39.381 Base-Backbone interact. energy: -0.859 local terms energy: -80.760145 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: 1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -482.762200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.762200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.762200 (E_RNA) where: Base-Base interactions energy: -324.988 where: short stacking energy: -146.369 Base-Backbone interact. energy: -0.693 local terms energy: -157.081275 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -46.647 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: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -482.564297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.564297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.564297 (E_RNA) where: Base-Base interactions energy: -336.313 where: short stacking energy: -147.887 Base-Backbone interact. energy: 5.099 local terms energy: -151.351021 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -24.110 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: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -463.126814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.126814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.126814 (E_RNA) where: Base-Base interactions energy: -310.223 where: short stacking energy: -144.330 Base-Backbone interact. energy: -0.076 local terms energy: -152.827323 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -43.942 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: 238 Temperature: 1.050000 Total energy: -439.625273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.625273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.625273 (E_RNA) where: Base-Base interactions energy: -294.069 where: short stacking energy: -129.988 Base-Backbone interact. energy: -0.388 local terms energy: -145.168405 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -36.060 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: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -419.469563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.469563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.469563 (E_RNA) where: Base-Base interactions energy: -279.758 where: short stacking energy: -115.659 Base-Backbone interact. energy: -0.322 local terms energy: -139.388964 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -366.777811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.777811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.777811 (E_RNA) where: Base-Base interactions energy: -244.544 where: short stacking energy: -97.971 Base-Backbone interact. energy: 0.147 local terms energy: -122.380521 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -23.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -287.553179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.553179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.553179 (E_RNA) where: Base-Base interactions energy: -168.785 where: short stacking energy: -100.342 Base-Backbone interact. energy: -1.541 local terms energy: -117.226325 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -229.993262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.993262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.993262 (E_RNA) where: Base-Base interactions energy: -124.663 where: short stacking energy: -74.467 Base-Backbone interact. energy: -0.162 local terms energy: -105.168307 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -12.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -209.083976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.083976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.083976 (E_RNA) where: Base-Base interactions energy: -107.710 where: short stacking energy: -62.496 Base-Backbone interact. energy: -1.758 local terms energy: -99.616001 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -10.722 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: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -127.038007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.038007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.038007 (E_RNA) where: Base-Base interactions energy: -39.928 where: short stacking energy: -39.928 Base-Backbone interact. energy: -0.428 local terms energy: -86.682547 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -2.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -483.624167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.624167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.624167 (E_RNA) where: Base-Base interactions energy: -324.724 where: short stacking energy: -142.828 Base-Backbone interact. energy: -1.665 local terms energy: -157.235129 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -47.775 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: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -488.004350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.004350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.004350 (E_RNA) where: Base-Base interactions energy: -329.958 where: short stacking energy: -138.225 Base-Backbone interact. energy: -0.459 local terms energy: -157.587014 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -460.306308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.306308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.306308 (E_RNA) where: Base-Base interactions energy: -306.375 where: short stacking energy: -142.648 Base-Backbone interact. energy: -0.100 local terms energy: -153.831261 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -415.785498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.785498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.785498 (E_RNA) where: Base-Base interactions energy: -278.473 where: short stacking energy: -123.276 Base-Backbone interact. energy: -0.305 local terms energy: -137.007538 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -35.449 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: 239 Temperature: 1.100000 Total energy: -435.112708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.112708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.112708 (E_RNA) where: Base-Base interactions energy: -294.786 where: short stacking energy: -129.092 Base-Backbone interact. energy: -0.707 local terms energy: -139.619681 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -32.647 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: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -373.155869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.155869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.155869 (E_RNA) where: Base-Base interactions energy: -253.996 where: short stacking energy: -105.765 Base-Backbone interact. energy: -0.441 local terms energy: -118.718903 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -26.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -297.629602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.629602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.629602 (E_RNA) where: Base-Base interactions energy: -186.157 where: short stacking energy: -91.454 Base-Backbone interact. energy: -0.351 local terms energy: -111.121669 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -19.188 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: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -215.569122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.569122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.569122 (E_RNA) where: Base-Base interactions energy: -106.720 where: short stacking energy: -73.743 Base-Backbone interact. energy: -0.147 local terms energy: -108.702791 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -19.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -190.478342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.478342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.478342 (E_RNA) where: Base-Base interactions energy: -112.884 where: short stacking energy: -55.640 Base-Backbone interact. energy: -0.893 local terms energy: -76.701389 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: 4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -130.117549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.117549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.117549 (E_RNA) where: Base-Base interactions energy: -49.313 where: short stacking energy: -38.392 Base-Backbone interact. energy: -0.215 local terms energy: -80.590466 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: 4.262 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: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -497.024580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.024580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.024580 (E_RNA) where: Base-Base interactions energy: -340.697 where: short stacking energy: -154.683 Base-Backbone interact. energy: -0.270 local terms energy: -156.057641 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -476.640971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.640971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.640971 (E_RNA) where: Base-Base interactions energy: -328.439 where: short stacking energy: -149.532 Base-Backbone interact. energy: -0.262 local terms energy: -147.939561 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -429.828127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.828127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.828127 (E_RNA) where: Base-Base interactions energy: -302.590 where: short stacking energy: -109.754 Base-Backbone interact. energy: -0.910 local terms energy: -126.328738 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -28.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -447.804666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.804666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.804666 (E_RNA) where: Base-Base interactions energy: -304.339 where: short stacking energy: -141.642 Base-Backbone interact. energy: -0.023 local terms energy: -143.442367 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -39.054 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: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -448.342913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.342913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.342913 (E_RNA) where: Base-Base interactions energy: -305.702 where: short stacking energy: -141.592 Base-Backbone interact. energy: -0.076 local terms energy: -142.565658 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -355.563749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.563749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.563749 (E_RNA) where: Base-Base interactions energy: -233.644 where: short stacking energy: -98.906 Base-Backbone interact. energy: -0.641 local terms energy: -121.278822 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -23.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -267.717135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.717135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.717135 (E_RNA) where: Base-Base interactions energy: -146.266 where: short stacking energy: -72.152 Base-Backbone interact. energy: -1.877 local terms energy: -119.573959 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -21.036 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: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -227.662276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.662276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.662276 (E_RNA) where: Base-Base interactions energy: -129.118 where: short stacking energy: -67.908 Base-Backbone interact. energy: -0.161 local terms energy: -98.383494 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -8.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -198.468314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.468314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.468314 (E_RNA) where: Base-Base interactions energy: -95.250 where: short stacking energy: -53.397 Base-Backbone interact. energy: -0.417 local terms energy: -102.802192 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -9.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -135.267582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.267582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.267582 (E_RNA) where: Base-Base interactions energy: -59.736 where: short stacking energy: -41.115 Base-Backbone interact. energy: -0.210 local terms energy: -75.321557 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -3.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -489.439677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.439677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.439677 (E_RNA) where: Base-Base interactions energy: -332.307 where: short stacking energy: -147.652 Base-Backbone interact. energy: -0.702 local terms energy: -156.430548 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -44.345 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: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -464.170811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.170811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.170811 (E_RNA) where: Base-Base interactions energy: -315.604 where: short stacking energy: -148.797 Base-Backbone interact. energy: -0.124 local terms energy: -148.443201 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -422.563872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.563872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.563872 (E_RNA) where: Base-Base interactions energy: -284.348 where: short stacking energy: -117.210 Base-Backbone interact. energy: -0.416 local terms energy: -137.799480 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -36.390 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: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -444.886582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.886582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.886582 (E_RNA) where: Base-Base interactions energy: -297.512 where: short stacking energy: -128.247 Base-Backbone interact. energy: -0.046 local terms energy: -147.328351 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -40.852 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: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -439.316654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.316654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.316654 (E_RNA) where: Base-Base interactions energy: -301.888 where: short stacking energy: -136.488 Base-Backbone interact. energy: -0.148 local terms energy: -137.280972 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -36.328 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: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -364.029828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.029828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.029828 (E_RNA) where: Base-Base interactions energy: -243.563 where: short stacking energy: -105.748 Base-Backbone interact. energy: -0.488 local terms energy: -119.979145 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -21.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -262.366884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.366884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.366884 (E_RNA) where: Base-Base interactions energy: -162.559 where: short stacking energy: -82.879 Base-Backbone interact. energy: -1.481 local terms energy: -98.327531 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -11.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -228.601381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.601381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.601381 (E_RNA) where: Base-Base interactions energy: -121.151 where: short stacking energy: -53.310 Base-Backbone interact. energy: -2.289 local terms energy: -105.161004 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -8.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -198.266850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.266850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.266850 (E_RNA) where: Base-Base interactions energy: -106.832 where: short stacking energy: -56.230 Base-Backbone interact. energy: -0.240 local terms energy: -91.195046 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -3.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -128.955231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.955231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.955231 (E_RNA) where: Base-Base interactions energy: -51.070 where: short stacking energy: -46.803 Base-Backbone interact. energy: -0.042 local terms energy: -77.843111 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -4.801 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -477.188038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.188038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.188038 (E_RNA) where: Base-Base interactions energy: -319.323 where: short stacking energy: -144.992 Base-Backbone interact. energy: -0.854 local terms energy: -157.011622 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -46.656 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: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -492.915045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.915045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.915045 (E_RNA) where: Base-Base interactions energy: -330.061 where: short stacking energy: -145.197 Base-Backbone interact. energy: -0.395 local terms energy: -162.459112 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -426.363962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.363962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.363962 (E_RNA) where: Base-Base interactions energy: -284.733 where: short stacking energy: -128.601 Base-Backbone interact. energy: -0.682 local terms energy: -140.948738 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -415.788528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.788528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.788528 (E_RNA) where: Base-Base interactions energy: -285.719 where: short stacking energy: -126.475 Base-Backbone interact. energy: 1.940 local terms energy: -132.009434 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -29.242 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: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -424.361514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.361514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.361514 (E_RNA) where: Base-Base interactions energy: -285.990 where: short stacking energy: -129.497 Base-Backbone interact. energy: -0.181 local terms energy: -138.190097 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -22.323 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: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -357.759286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.759286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.759286 (E_RNA) where: Base-Base interactions energy: -237.852 where: short stacking energy: -103.030 Base-Backbone interact. energy: -0.491 local terms energy: -119.415693 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -30.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -279.136179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.136179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.136179 (E_RNA) where: Base-Base interactions energy: -163.913 where: short stacking energy: -79.481 Base-Backbone interact. energy: -0.383 local terms energy: -114.840169 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -14.632 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: 242 Temperature: 1.250000 Total energy: -204.489677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.489677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.489677 (E_RNA) where: Base-Base interactions energy: -112.053 where: short stacking energy: -60.184 Base-Backbone interact. energy: -0.914 local terms energy: -91.523310 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -6.152 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: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -225.524329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.524329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.524329 (E_RNA) where: Base-Base interactions energy: -116.898 where: short stacking energy: -64.352 Base-Backbone interact. energy: 3.898 local terms energy: -112.524260 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -138.441568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.441568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.441568 (E_RNA) where: Base-Base interactions energy: -51.270 where: short stacking energy: -51.167 Base-Backbone interact. energy: 1.947 local terms energy: -89.118621 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -4.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -473.827531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.827531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.827531 (E_RNA) where: Base-Base interactions energy: -318.564 where: short stacking energy: -140.309 Base-Backbone interact. energy: -0.062 local terms energy: -155.201095 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -480.108036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.108036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.108036 (E_RNA) where: Base-Base interactions energy: -327.143 where: short stacking energy: -137.840 Base-Backbone interact. energy: -0.826 local terms energy: -152.138730 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -443.293131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.293131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.293131 (E_RNA) where: Base-Base interactions energy: -309.207 where: short stacking energy: -141.011 Base-Backbone interact. energy: -0.024 local terms energy: -134.062213 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -457.316931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.316931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.316931 (E_RNA) where: Base-Base interactions energy: -306.652 where: short stacking energy: -147.476 Base-Backbone interact. energy: -0.029 local terms energy: -150.636240 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -25.946 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: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -416.981423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.981423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.981423 (E_RNA) where: Base-Base interactions energy: -281.989 where: short stacking energy: -124.413 Base-Backbone interact. energy: 0.171 local terms energy: -135.163700 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -353.566627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.566627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.566627 (E_RNA) where: Base-Base interactions energy: -227.467 where: short stacking energy: -109.927 Base-Backbone interact. energy: -0.031 local terms energy: -126.068595 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -246.757912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.757912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.757912 (E_RNA) where: Base-Base interactions energy: -151.935 where: short stacking energy: -75.107 Base-Backbone interact. energy: 0.968 local terms energy: -95.790939 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -14.057 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: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -219.885611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.885611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.885611 (E_RNA) where: Base-Base interactions energy: -121.020 where: short stacking energy: -59.701 Base-Backbone interact. energy: 3.167 local terms energy: -102.032867 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -7.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -206.643893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.643893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.643893 (E_RNA) where: Base-Base interactions energy: -109.764 where: short stacking energy: -62.392 Base-Backbone interact. energy: -0.820 local terms energy: -96.059066 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -5.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -143.738675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.738675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.738675 (E_RNA) where: Base-Base interactions energy: -49.419 where: short stacking energy: -39.541 Base-Backbone interact. energy: 0.064 local terms energy: -94.383941 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -470.000799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.000799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.000799 (E_RNA) where: Base-Base interactions energy: -315.244 where: short stacking energy: -139.143 Base-Backbone interact. energy: -1.028 local terms energy: -153.728593 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -43.157 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: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -489.633657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.633657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.633657 (E_RNA) where: Base-Base interactions energy: -334.165 where: short stacking energy: -135.689 Base-Backbone interact. energy: -1.985 local terms energy: -153.483788 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -458.381887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.381887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.381887 (E_RNA) where: Base-Base interactions energy: -310.303 where: short stacking energy: -135.697 Base-Backbone interact. energy: -0.345 local terms energy: -147.733819 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -17.820 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: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -451.125305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.125305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.125305 (E_RNA) where: Base-Base interactions energy: -306.564 where: short stacking energy: -137.848 Base-Backbone interact. energy: -0.140 local terms energy: -144.421248 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -39.046 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: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -402.240894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.240894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.240894 (E_RNA) where: Base-Base interactions energy: -276.562 where: short stacking energy: -116.235 Base-Backbone interact. energy: -0.116 local terms energy: -125.562815 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -33.466 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: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -342.940060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.940060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.940060 (E_RNA) where: Base-Base interactions energy: -231.849 where: short stacking energy: -111.564 Base-Backbone interact. energy: 0.196 local terms energy: -111.286528 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -235.365867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.365867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.365867 (E_RNA) where: Base-Base interactions energy: -125.013 where: short stacking energy: -70.366 Base-Backbone interact. energy: -0.464 local terms energy: -109.889529 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -14.044 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: 244 Temperature: 1.250000 Total energy: -245.567126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.567126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.567126 (E_RNA) where: Base-Base interactions energy: -148.946 where: short stacking energy: -66.459 Base-Backbone interact. energy: 0.534 local terms energy: -97.155118 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -3.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -234.705986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.705986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.705986 (E_RNA) where: Base-Base interactions energy: -130.932 where: short stacking energy: -78.789 Base-Backbone interact. energy: -0.551 local terms energy: -103.223822 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -14.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -128.419795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.419795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.419795 (E_RNA) where: Base-Base interactions energy: -51.463 where: short stacking energy: -48.692 Base-Backbone interact. energy: 1.417 local terms energy: -78.374178 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -13.862 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: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -460.276380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.276380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.276380 (E_RNA) where: Base-Base interactions energy: -311.945 where: short stacking energy: -148.452 Base-Backbone interact. energy: -0.092 local terms energy: -148.239726 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -487.929314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.929314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.929314 (E_RNA) where: Base-Base interactions energy: -341.701 where: short stacking energy: -138.240 Base-Backbone interact. energy: -0.009 local terms energy: -146.218884 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -41.473 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: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -469.861361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.861361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.861361 (E_RNA) where: Base-Base interactions energy: -306.494 where: short stacking energy: -146.957 Base-Backbone interact. energy: -0.004 local terms energy: -163.362927 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -44.490 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: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -444.696345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.696345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.696345 (E_RNA) where: Base-Base interactions energy: -303.537 where: short stacking energy: -139.760 Base-Backbone interact. energy: 0.855 local terms energy: -142.014200 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -401.141858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.141858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.141858 (E_RNA) where: Base-Base interactions energy: -262.949 where: short stacking energy: -126.807 Base-Backbone interact. energy: 3.320 local terms energy: -141.512620 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -375.808780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.808780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.808780 (E_RNA) where: Base-Base interactions energy: -240.593 where: short stacking energy: -107.303 Base-Backbone interact. energy: -0.012 local terms energy: -135.203806 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -33.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -236.470521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.470521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.470521 (E_RNA) where: Base-Base interactions energy: -126.198 where: short stacking energy: -66.292 Base-Backbone interact. energy: -0.976 local terms energy: -109.296482 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -10.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -238.168579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.168579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.168579 (E_RNA) where: Base-Base interactions energy: -125.484 where: short stacking energy: -77.551 Base-Backbone interact. energy: -0.413 local terms energy: -112.271380 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -11.770 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: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -216.398958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.398958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.398958 (E_RNA) where: Base-Base interactions energy: -119.864 where: short stacking energy: -60.063 Base-Backbone interact. energy: -0.438 local terms energy: -96.096913 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -5.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -132.491637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.491637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.491637 (E_RNA) where: Base-Base interactions energy: -39.020 where: short stacking energy: -34.334 Base-Backbone interact. energy: 1.194 local terms energy: -94.665503 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -4.193 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: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -485.236872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.236872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.236872 (E_RNA) where: Base-Base interactions energy: -334.642 where: short stacking energy: -147.687 Base-Backbone interact. energy: 0.811 local terms energy: -151.406580 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -464.607269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.607269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.607269 (E_RNA) where: Base-Base interactions energy: -314.783 where: short stacking energy: -134.667 Base-Backbone interact. energy: 0.417 local terms energy: -150.241457 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -467.938810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.938810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.938810 (E_RNA) where: Base-Base interactions energy: -318.275 where: short stacking energy: -148.941 Base-Backbone interact. energy: -0.228 local terms energy: -149.435613 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -16.978 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: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -455.522138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.522138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.522138 (E_RNA) where: Base-Base interactions energy: -315.316 where: short stacking energy: -144.225 Base-Backbone interact. energy: -0.556 local terms energy: -139.649581 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -403.864905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.864905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.864905 (E_RNA) where: Base-Base interactions energy: -282.983 where: short stacking energy: -111.954 Base-Backbone interact. energy: -1.219 local terms energy: -119.662926 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -336.182689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.182689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.182689 (E_RNA) where: Base-Base interactions energy: -217.368 where: short stacking energy: -90.561 Base-Backbone interact. energy: -0.144 local terms energy: -118.670091 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -22.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -222.230694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.230694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.230694 (E_RNA) where: Base-Base interactions energy: -133.798 where: short stacking energy: -69.870 Base-Backbone interact. energy: 0.864 local terms energy: -89.296196 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -0.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -231.579637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.579637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.579637 (E_RNA) where: Base-Base interactions energy: -128.922 where: short stacking energy: -64.962 Base-Backbone interact. energy: -0.419 local terms energy: -102.238177 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -10.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -240.893085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.893085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.893085 (E_RNA) where: Base-Base interactions energy: -145.491 where: short stacking energy: -76.990 Base-Backbone interact. energy: -0.202 local terms energy: -95.199744 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -15.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -145.757020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.757020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.757020 (E_RNA) where: Base-Base interactions energy: -50.745 where: short stacking energy: -48.302 Base-Backbone interact. energy: 0.099 local terms energy: -95.111006 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -8.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -481.606061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.606061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.606061 (E_RNA) where: Base-Base interactions energy: -324.187 where: short stacking energy: -144.593 Base-Backbone interact. energy: 0.639 local terms energy: -158.058193 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -465.525268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.525268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.525268 (E_RNA) where: Base-Base interactions energy: -319.232 where: short stacking energy: -144.109 Base-Backbone interact. energy: -0.002 local terms energy: -146.291050 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -457.142975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.142975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.142975 (E_RNA) where: Base-Base interactions energy: -312.491 where: short stacking energy: -143.895 Base-Backbone interact. energy: -0.050 local terms energy: -144.602033 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -16.365 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: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -458.705436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.705436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.705436 (E_RNA) where: Base-Base interactions energy: -314.793 where: short stacking energy: -142.738 Base-Backbone interact. energy: -0.106 local terms energy: -143.806478 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -44.962 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: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -395.928311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.928311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.928311 (E_RNA) where: Base-Base interactions energy: -256.746 where: short stacking energy: -117.377 Base-Backbone interact. energy: -0.136 local terms energy: -139.046477 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -31.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -379.018085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.018085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.018085 (E_RNA) where: Base-Base interactions energy: -255.952 where: short stacking energy: -112.082 Base-Backbone interact. energy: -0.887 local terms energy: -122.179193 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -24.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -228.665810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.665810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.665810 (E_RNA) where: Base-Base interactions energy: -125.256 where: short stacking energy: -70.307 Base-Backbone interact. energy: -0.150 local terms energy: -103.259558 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -13.800 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: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -225.572715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.572715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.572715 (E_RNA) where: Base-Base interactions energy: -129.252 where: short stacking energy: -68.780 Base-Backbone interact. energy: 0.327 local terms energy: -96.647757 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -11.526 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: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -192.125314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.125314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.125314 (E_RNA) where: Base-Base interactions energy: -91.342 where: short stacking energy: -51.217 Base-Backbone interact. energy: 1.009 local terms energy: -101.792056 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -5.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -126.029794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.029794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.029794 (E_RNA) where: Base-Base interactions energy: -35.072 where: short stacking energy: -34.769 Base-Backbone interact. energy: 1.966 local terms energy: -92.923604 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: 0.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -488.529549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.529549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.529549 (E_RNA) where: Base-Base interactions energy: -330.339 where: short stacking energy: -166.303 Base-Backbone interact. energy: 0.740 local terms energy: -158.930462 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -20.315 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: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -468.834616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.834616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.834616 (E_RNA) where: Base-Base interactions energy: -313.800 where: short stacking energy: -142.689 Base-Backbone interact. energy: -0.031 local terms energy: -155.003643 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -26.254 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: 248 Temperature: 1.000000 Total energy: -451.123608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.123608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.123608 (E_RNA) where: Base-Base interactions energy: -298.866 where: short stacking energy: -131.359 Base-Backbone interact. energy: -0.133 local terms energy: -152.124869 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -21.651 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: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -443.693577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.693577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.693577 (E_RNA) where: Base-Base interactions energy: -294.759 where: short stacking energy: -127.920 Base-Backbone interact. energy: -0.293 local terms energy: -148.641945 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -369.792983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.792983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.792983 (E_RNA) where: Base-Base interactions energy: -232.444 where: short stacking energy: -98.128 Base-Backbone interact. energy: 0.014 local terms energy: -137.363707 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -27.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -370.682538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.682538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.682538 (E_RNA) where: Base-Base interactions energy: -235.538 where: short stacking energy: -105.592 Base-Backbone interact. energy: -1.180 local terms energy: -133.964074 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -230.596758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.596758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.596758 (E_RNA) where: Base-Base interactions energy: -136.483 where: short stacking energy: -76.849 Base-Backbone interact. energy: 0.754 local terms energy: -94.867394 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -14.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -206.404408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.404408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.404408 (E_RNA) where: Base-Base interactions energy: -101.335 where: short stacking energy: -60.629 Base-Backbone interact. energy: -0.676 local terms energy: -104.393426 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -19.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -195.220377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.220377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.220377 (E_RNA) where: Base-Base interactions energy: -107.616 where: short stacking energy: -61.377 Base-Backbone interact. energy: -0.285 local terms energy: -87.319614 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -4.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -134.266081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.266081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.266081 (E_RNA) where: Base-Base interactions energy: -61.590 where: short stacking energy: -47.275 Base-Backbone interact. energy: 2.204 local terms energy: -74.879703 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: 3.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -484.951452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.951452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.951452 (E_RNA) where: Base-Base interactions energy: -335.116 where: short stacking energy: -161.513 Base-Backbone interact. energy: 2.653 local terms energy: -152.488204 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -466.556273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.556273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.556273 (E_RNA) where: Base-Base interactions energy: -314.252 where: short stacking energy: -146.673 Base-Backbone interact. energy: -0.059 local terms energy: -152.245655 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -41.340 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: 249 Temperature: 1.000000 Total energy: -450.944208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.944208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.944208 (E_RNA) where: Base-Base interactions energy: -307.203 where: short stacking energy: -136.812 Base-Backbone interact. energy: -0.092 local terms energy: -143.648455 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -447.378556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.378556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.378556 (E_RNA) where: Base-Base interactions energy: -310.933 where: short stacking energy: -132.084 Base-Backbone interact. energy: -0.103 local terms energy: -136.342413 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -18.711 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: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -349.594087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.594087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.594087 (E_RNA) where: Base-Base interactions energy: -233.157 where: short stacking energy: -102.137 Base-Backbone interact. energy: 1.012 local terms energy: -117.448892 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -361.898947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.898947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.898947 (E_RNA) where: Base-Base interactions energy: -243.010 where: short stacking energy: -103.824 Base-Backbone interact. energy: -0.432 local terms energy: -118.457580 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -225.760509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.760509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.760509 (E_RNA) where: Base-Base interactions energy: -129.258 where: short stacking energy: -60.463 Base-Backbone interact. energy: -0.134 local terms energy: -96.368951 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -6.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -240.673906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.673906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.673906 (E_RNA) where: Base-Base interactions energy: -143.209 where: short stacking energy: -76.593 Base-Backbone interact. energy: 0.703 local terms energy: -98.168037 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -11.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -144.514910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.514910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.514910 (E_RNA) where: Base-Base interactions energy: -62.965 where: short stacking energy: -42.357 Base-Backbone interact. energy: -0.187 local terms energy: -81.362502 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -10.348 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: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -151.772036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.772036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.772036 (E_RNA) where: Base-Base interactions energy: -84.241 where: short stacking energy: -53.318 Base-Backbone interact. energy: -0.369 local terms energy: -67.161751 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -0.779 tors. eta vs tors. theta energy: -1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -487.043169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.043169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.043169 (E_RNA) where: Base-Base interactions energy: -327.440 where: short stacking energy: -153.646 Base-Backbone interact. energy: -0.001 local terms energy: -159.602446 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -46.943 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: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -467.660631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.660631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.660631 (E_RNA) where: Base-Base interactions energy: -314.577 where: short stacking energy: -134.820 Base-Backbone interact. energy: -0.908 local terms energy: -152.175675 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -43.289 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: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -454.203481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.203481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.203481 (E_RNA) where: Base-Base interactions energy: -313.662 where: short stacking energy: -133.334 Base-Backbone interact. energy: -0.063 local terms energy: -140.478219 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -18.763 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: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -455.200230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.200230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.200230 (E_RNA) where: Base-Base interactions energy: -310.466 where: short stacking energy: -134.910 Base-Backbone interact. energy: -0.001 local terms energy: -144.733329 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -41.524 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: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -379.913088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.913088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.913088 (E_RNA) where: Base-Base interactions energy: -248.275 where: short stacking energy: -122.210 Base-Backbone interact. energy: 1.026 local terms energy: -132.663767 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -373.684610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.684610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.684610 (E_RNA) where: Base-Base interactions energy: -240.457 where: short stacking energy: -100.105 Base-Backbone interact. energy: 0.337 local terms energy: -133.564932 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -29.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -250.826038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.826038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.826038 (E_RNA) where: Base-Base interactions energy: -128.807 where: short stacking energy: -84.074 Base-Backbone interact. energy: -0.627 local terms energy: -121.392427 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -21.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -250.918433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.918433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.918433 (E_RNA) where: Base-Base interactions energy: -154.169 where: short stacking energy: -77.938 Base-Backbone interact. energy: -0.286 local terms energy: -96.463510 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -13.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -191.238103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.238103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.238103 (E_RNA) where: Base-Base interactions energy: -112.338 where: short stacking energy: -64.614 Base-Backbone interact. energy: -0.358 local terms energy: -78.542264 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -7.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -136.082552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.082552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.082552 (E_RNA) where: Base-Base interactions energy: -48.417 where: short stacking energy: -38.759 Base-Backbone interact. energy: 1.754 local terms energy: -89.419255 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: 0.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -487.921343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.921343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.921343 (E_RNA) where: Base-Base interactions energy: -319.657 where: short stacking energy: -154.587 Base-Backbone interact. energy: -1.394 local terms energy: -166.869922 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -470.049066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.049066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.049066 (E_RNA) where: Base-Base interactions energy: -314.620 where: short stacking energy: -147.583 Base-Backbone interact. energy: -0.723 local terms energy: -154.705629 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -21.192 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: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -464.232049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.232049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.232049 (E_RNA) where: Base-Base interactions energy: -318.453 where: short stacking energy: -144.826 Base-Backbone interact. energy: -0.801 local terms energy: -144.977791 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -14.710 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: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -446.550859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.550859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.550859 (E_RNA) where: Base-Base interactions energy: -301.446 where: short stacking energy: -132.225 Base-Backbone interact. energy: -0.881 local terms energy: -144.223485 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -351.675823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.675823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.675823 (E_RNA) where: Base-Base interactions energy: -230.566 where: short stacking energy: -105.689 Base-Backbone interact. energy: -1.228 local terms energy: -119.882012 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -27.994 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: 251 Temperature: 1.150000 Total energy: -398.440125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.440125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.440125 (E_RNA) where: Base-Base interactions energy: -253.736 where: short stacking energy: -111.284 Base-Backbone interact. energy: -0.521 local terms energy: -144.183106 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -237.206240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.206240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.206240 (E_RNA) where: Base-Base interactions energy: -140.171 where: short stacking energy: -76.794 Base-Backbone interact. energy: -0.430 local terms energy: -96.604564 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -8.231 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: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -230.424822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.424822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.424822 (E_RNA) where: Base-Base interactions energy: -124.702 where: short stacking energy: -63.678 Base-Backbone interact. energy: -0.531 local terms energy: -105.191726 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -10.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -230.576457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.576457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.576457 (E_RNA) where: Base-Base interactions energy: -132.297 where: short stacking energy: -70.764 Base-Backbone interact. energy: 0.402 local terms energy: -98.682130 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -9.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -136.770292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.770292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.770292 (E_RNA) where: Base-Base interactions energy: -67.581 where: short stacking energy: -47.178 Base-Backbone interact. energy: 2.001 local terms energy: -71.190805 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: 3.627 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: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -473.236519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.236519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.236519 (E_RNA) where: Base-Base interactions energy: -320.721 where: short stacking energy: -134.559 Base-Backbone interact. energy: -0.549 local terms energy: -151.966352 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -23.496 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: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -471.634384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.634384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.634384 (E_RNA) where: Base-Base interactions energy: -315.741 where: short stacking energy: -150.469 Base-Backbone interact. energy: -0.021 local terms energy: -155.872724 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -447.775642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.775642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.775642 (E_RNA) where: Base-Base interactions energy: -310.583 where: short stacking energy: -141.290 Base-Backbone interact. energy: -0.490 local terms energy: -136.702496 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -450.178087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.178087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.178087 (E_RNA) where: Base-Base interactions energy: -306.340 where: short stacking energy: -139.079 Base-Backbone interact. energy: -0.661 local terms energy: -143.176796 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -20.976 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: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -383.555562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.555562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.555562 (E_RNA) where: Base-Base interactions energy: -251.946 where: short stacking energy: -117.941 Base-Backbone interact. energy: 0.013 local terms energy: -131.622830 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -32.316 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: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -361.451805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.451805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.451805 (E_RNA) where: Base-Base interactions energy: -255.636 where: short stacking energy: -107.585 Base-Backbone interact. energy: -0.844 local terms energy: -104.972104 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -31.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -222.290283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.290283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.290283 (E_RNA) where: Base-Base interactions energy: -121.090 where: short stacking energy: -74.642 Base-Backbone interact. energy: -0.459 local terms energy: -100.741520 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -13.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -226.826609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.826609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.826609 (E_RNA) where: Base-Base interactions energy: -132.769 where: short stacking energy: -87.006 Base-Backbone interact. energy: 0.252 local terms energy: -94.310072 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -13.865 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: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -217.464096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.464096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.464096 (E_RNA) where: Base-Base interactions energy: -114.131 where: short stacking energy: -68.748 Base-Backbone interact. energy: 1.413 local terms energy: -104.745873 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -18.256 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: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -146.113379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.113379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.113379 (E_RNA) where: Base-Base interactions energy: -67.418 where: short stacking energy: -57.360 Base-Backbone interact. energy: -0.485 local terms energy: -78.210025 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -2.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -476.457332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.457332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.457332 (E_RNA) where: Base-Base interactions energy: -322.218 where: short stacking energy: -146.583 Base-Backbone interact. energy: -0.116 local terms energy: -154.123318 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -471.354325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.354325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.354325 (E_RNA) where: Base-Base interactions energy: -322.274 where: short stacking energy: -143.552 Base-Backbone interact. energy: -0.002 local terms energy: -149.077517 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -460.071072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.071072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.071072 (E_RNA) where: Base-Base interactions energy: -310.111 where: short stacking energy: -141.982 Base-Backbone interact. energy: -0.315 local terms energy: -149.645484 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -459.892277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.892277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.892277 (E_RNA) where: Base-Base interactions energy: -311.392 where: short stacking energy: -143.304 Base-Backbone interact. energy: -0.452 local terms energy: -148.047541 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -42.745 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: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -379.100575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.100575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.100575 (E_RNA) where: Base-Base interactions energy: -253.090 where: short stacking energy: -111.774 Base-Backbone interact. energy: -0.425 local terms energy: -125.585507 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -32.096 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: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -356.009131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.009131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.009131 (E_RNA) where: Base-Base interactions energy: -228.969 where: short stacking energy: -97.193 Base-Backbone interact. energy: -0.209 local terms energy: -126.831253 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -23.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -234.578734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.578734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.578734 (E_RNA) where: Base-Base interactions energy: -119.302 where: short stacking energy: -82.349 Base-Backbone interact. energy: -0.076 local terms energy: -115.200860 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -15.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -213.450774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.450774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.450774 (E_RNA) where: Base-Base interactions energy: -124.580 where: short stacking energy: -67.042 Base-Backbone interact. energy: -1.756 local terms energy: -87.114366 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -4.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -261.118172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.118172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.118172 (E_RNA) where: Base-Base interactions energy: -149.963 where: short stacking energy: -82.787 Base-Backbone interact. energy: -0.295 local terms energy: -110.860124 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -18.264 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: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -129.184327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.184327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.184327 (E_RNA) where: Base-Base interactions energy: -43.181 where: short stacking energy: -41.383 Base-Backbone interact. energy: -0.234 local terms energy: -85.769275 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -5.930 tors. eta vs tors. theta energy: -5.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -488.822020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.822020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.822020 (E_RNA) where: Base-Base interactions energy: -323.285 where: short stacking energy: -144.290 Base-Backbone interact. energy: -1.972 local terms energy: -163.564442 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -465.146030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.146030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.146030 (E_RNA) where: Base-Base interactions energy: -312.860 where: short stacking energy: -141.403 Base-Backbone interact. energy: -0.634 local terms energy: -151.651771 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -470.684221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.684221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.684221 (E_RNA) where: Base-Base interactions energy: -311.159 where: short stacking energy: -150.002 Base-Backbone interact. energy: -0.006 local terms energy: -159.519340 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -447.770079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.770079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.770079 (E_RNA) where: Base-Base interactions energy: -299.121 where: short stacking energy: -138.531 Base-Backbone interact. energy: -0.918 local terms energy: -147.730710 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -42.242 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: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -411.543331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.543331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.543331 (E_RNA) where: Base-Base interactions energy: -277.228 where: short stacking energy: -120.906 Base-Backbone interact. energy: 1.165 local terms energy: -135.480696 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -345.911388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.911388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.911388 (E_RNA) where: Base-Base interactions energy: -223.534 where: short stacking energy: -95.711 Base-Backbone interact. energy: 0.793 local terms energy: -123.170388 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -27.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -229.775617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.775617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.775617 (E_RNA) where: Base-Base interactions energy: -127.089 where: short stacking energy: -76.776 Base-Backbone interact. energy: -0.995 local terms energy: -101.691120 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -12.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -228.558474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.558474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.558474 (E_RNA) where: Base-Base interactions energy: -129.237 where: short stacking energy: -63.707 Base-Backbone interact. energy: -0.692 local terms energy: -98.630069 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -4.008 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: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -245.406700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.406700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.406700 (E_RNA) where: Base-Base interactions energy: -158.787 where: short stacking energy: -73.808 Base-Backbone interact. energy: -0.481 local terms energy: -86.138846 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -13.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -128.747227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.747227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.747227 (E_RNA) where: Base-Base interactions energy: -37.401 where: short stacking energy: -25.390 Base-Backbone interact. energy: -1.785 local terms energy: -89.560712 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -472.546401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.546401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.546401 (E_RNA) where: Base-Base interactions energy: -315.576 where: short stacking energy: -144.277 Base-Backbone interact. energy: -0.052 local terms energy: -156.918352 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -469.640952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.640952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.640952 (E_RNA) where: Base-Base interactions energy: -319.667 where: short stacking energy: -150.143 Base-Backbone interact. energy: -0.000 local terms energy: -149.973908 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -21.446 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: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -461.257354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.257354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.257354 (E_RNA) where: Base-Base interactions energy: -307.749 where: short stacking energy: -143.174 Base-Backbone interact. energy: 0.808 local terms energy: -154.316452 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -445.765167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.765167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.765167 (E_RNA) where: Base-Base interactions energy: -302.684 where: short stacking energy: -139.195 Base-Backbone interact. energy: -0.319 local terms energy: -142.761475 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -41.556 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: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -381.283665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.283665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.283665 (E_RNA) where: Base-Base interactions energy: -255.594 where: short stacking energy: -122.394 Base-Backbone interact. energy: -0.302 local terms energy: -125.387661 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -33.267 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: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -352.943393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.943393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.943393 (E_RNA) where: Base-Base interactions energy: -233.037 where: short stacking energy: -106.488 Base-Backbone interact. energy: -0.097 local terms energy: -119.809017 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -26.684 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: 255 Temperature: 1.200000 Total energy: -224.832163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.832163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.832163 (E_RNA) where: Base-Base interactions energy: -118.081 where: short stacking energy: -69.349 Base-Backbone interact. energy: -0.631 local terms energy: -106.120674 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -13.380 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: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -235.083313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.083313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.083313 (E_RNA) where: Base-Base interactions energy: -155.242 where: short stacking energy: -77.507 Base-Backbone interact. energy: -0.204 local terms energy: -79.637587 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -192.481884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.481884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.481884 (E_RNA) where: Base-Base interactions energy: -105.235 where: short stacking energy: -67.184 Base-Backbone interact. energy: -0.459 local terms energy: -86.787258 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -9.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -127.525261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.525261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.525261 (E_RNA) where: Base-Base interactions energy: -54.646 where: short stacking energy: -40.932 Base-Backbone interact. energy: 0.863 local terms energy: -73.742195 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: 8.994 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: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -474.851458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.851458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.851458 (E_RNA) where: Base-Base interactions energy: -317.372 where: short stacking energy: -144.182 Base-Backbone interact. energy: -1.553 local terms energy: -155.926268 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -465.576043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.576043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.576043 (E_RNA) where: Base-Base interactions energy: -315.796 where: short stacking energy: -139.118 Base-Backbone interact. energy: 0.223 local terms energy: -150.003390 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -457.155298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.155298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.155298 (E_RNA) where: Base-Base interactions energy: -305.402 where: short stacking energy: -135.385 Base-Backbone interact. energy: -0.188 local terms energy: -151.564615 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -465.617841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.617841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.617841 (E_RNA) where: Base-Base interactions energy: -315.309 where: short stacking energy: -151.186 Base-Backbone interact. energy: -0.242 local terms energy: -150.066653 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -47.122 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: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -360.125047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.125047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.125047 (E_RNA) where: Base-Base interactions energy: -230.650 where: short stacking energy: -109.767 Base-Backbone interact. energy: -0.088 local terms energy: -129.386494 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -32.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -355.047769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.047769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.047769 (E_RNA) where: Base-Base interactions energy: -239.719 where: short stacking energy: -109.530 Base-Backbone interact. energy: -0.226 local terms energy: -115.103181 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -28.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -230.232236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.232236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.232236 (E_RNA) where: Base-Base interactions energy: -119.237 where: short stacking energy: -68.929 Base-Backbone interact. energy: -0.355 local terms energy: -110.640743 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -15.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -227.562343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.562343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.562343 (E_RNA) where: Base-Base interactions energy: -150.459 where: short stacking energy: -64.746 Base-Backbone interact. energy: 0.808 local terms energy: -77.911226 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -10.352 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -9.021 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: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -155.378114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.378114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.378114 (E_RNA) where: Base-Base interactions energy: -66.907 where: short stacking energy: -31.527 Base-Backbone interact. energy: -0.606 local terms energy: -87.865182 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: 0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -146.870940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.870940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.870940 (E_RNA) where: Base-Base interactions energy: -53.639 where: short stacking energy: -39.931 Base-Backbone interact. energy: -0.370 local terms energy: -92.861815 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -8.151 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: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -480.173960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.173960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.173960 (E_RNA) where: Base-Base interactions energy: -328.229 where: short stacking energy: -149.420 Base-Backbone interact. energy: -1.664 local terms energy: -150.281116 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -483.361774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.361774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.361774 (E_RNA) where: Base-Base interactions energy: -322.307 where: short stacking energy: -155.023 Base-Backbone interact. energy: -0.668 local terms energy: -160.387040 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -466.758012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.758012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.758012 (E_RNA) where: Base-Base interactions energy: -315.006 where: short stacking energy: -141.931 Base-Backbone interact. energy: -0.249 local terms energy: -151.503501 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -444.961661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.961661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.961661 (E_RNA) where: Base-Base interactions energy: -294.626 where: short stacking energy: -129.688 Base-Backbone interact. energy: -0.800 local terms energy: -149.536556 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -42.555 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: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -369.317763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.317763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.317763 (E_RNA) where: Base-Base interactions energy: -259.784 where: short stacking energy: -102.736 Base-Backbone interact. energy: 0.276 local terms energy: -109.809512 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -21.120 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: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -349.493444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.493444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.493444 (E_RNA) where: Base-Base interactions energy: -226.782 where: short stacking energy: -94.342 Base-Backbone interact. energy: 0.141 local terms energy: -122.851845 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -29.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -247.739221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.739221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.739221 (E_RNA) where: Base-Base interactions energy: -146.293 where: short stacking energy: -70.189 Base-Backbone interact. energy: -1.074 local terms energy: -100.372809 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -15.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -225.458541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.458541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.458541 (E_RNA) where: Base-Base interactions energy: -136.116 where: short stacking energy: -50.608 Base-Backbone interact. energy: 0.149 local terms energy: -89.491287 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -10.246 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -6.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -161.791241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.791241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.791241 (E_RNA) where: Base-Base interactions energy: -67.245 where: short stacking energy: -54.386 Base-Backbone interact. energy: -0.417 local terms energy: -94.128539 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -10.389 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: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -145.882498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.882498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.882498 (E_RNA) where: Base-Base interactions energy: -55.263 where: short stacking energy: -46.706 Base-Backbone interact. energy: 2.079 local terms energy: -92.698167 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -481.643816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.643816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.643816 (E_RNA) where: Base-Base interactions energy: -321.009 where: short stacking energy: -150.544 Base-Backbone interact. energy: -0.054 local terms energy: -160.581018 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -471.818466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.818466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.818466 (E_RNA) where: Base-Base interactions energy: -321.462 where: short stacking energy: -141.744 Base-Backbone interact. energy: 1.412 local terms energy: -151.768559 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -19.161 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: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -469.939254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.939254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.939254 (E_RNA) where: Base-Base interactions energy: -324.082 where: short stacking energy: -151.630 Base-Backbone interact. energy: -0.003 local terms energy: -145.854237 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -458.670185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.670185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.670185 (E_RNA) where: Base-Base interactions energy: -306.529 where: short stacking energy: -142.580 Base-Backbone interact. energy: -0.167 local terms energy: -151.974202 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -384.538508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.538508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.538508 (E_RNA) where: Base-Base interactions energy: -260.141 where: short stacking energy: -120.522 Base-Backbone interact. energy: -0.131 local terms energy: -124.266443 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -360.681084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.681084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.681084 (E_RNA) where: Base-Base interactions energy: -234.667 where: short stacking energy: -103.672 Base-Backbone interact. energy: -0.845 local terms energy: -125.169067 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -25.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -280.343352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.343352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.343352 (E_RNA) where: Base-Base interactions energy: -172.072 where: short stacking energy: -93.225 Base-Backbone interact. energy: 2.328 local terms energy: -110.599180 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -21.673 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: 258 Temperature: 1.250000 Total energy: -240.638554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.638554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.638554 (E_RNA) where: Base-Base interactions energy: -142.310 where: short stacking energy: -71.448 Base-Backbone interact. energy: -0.117 local terms energy: -98.211445 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -16.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -141.690893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.690893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.690893 (E_RNA) where: Base-Base interactions energy: -55.323 where: short stacking energy: -38.779 Base-Backbone interact. energy: -1.246 local terms energy: -85.122726 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -1.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -144.397499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.397499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.397499 (E_RNA) where: Base-Base interactions energy: -70.567 where: short stacking energy: -41.614 Base-Backbone interact. energy: -1.135 local terms energy: -72.695853 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: 4.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -496.159634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.159634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.159634 (E_RNA) where: Base-Base interactions energy: -333.056 where: short stacking energy: -156.609 Base-Backbone interact. energy: -0.216 local terms energy: -162.887877 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -48.425 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: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -478.753083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.753083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.753083 (E_RNA) where: Base-Base interactions energy: -312.736 where: short stacking energy: -144.983 Base-Backbone interact. energy: -0.203 local terms energy: -165.813729 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -22.552 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: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -453.292899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.292899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.292899 (E_RNA) where: Base-Base interactions energy: -304.490 where: short stacking energy: -132.703 Base-Backbone interact. energy: -2.245 local terms energy: -146.557554 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -417.794476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.794476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.794476 (E_RNA) where: Base-Base interactions energy: -284.532 where: short stacking energy: -125.541 Base-Backbone interact. energy: -0.733 local terms energy: -132.529404 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -452.559928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.559928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.559928 (E_RNA) where: Base-Base interactions energy: -302.252 where: short stacking energy: -138.833 Base-Backbone interact. energy: -0.191 local terms energy: -150.117506 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -373.052495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.052495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.052495 (E_RNA) where: Base-Base interactions energy: -244.984 where: short stacking energy: -116.901 Base-Backbone interact. energy: -0.534 local terms energy: -127.533944 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -23.325 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: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -247.151199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.151199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.151199 (E_RNA) where: Base-Base interactions energy: -151.200 where: short stacking energy: -71.205 Base-Backbone interact. energy: 4.292 local terms energy: -100.243627 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -17.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -254.774187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.774187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.774187 (E_RNA) where: Base-Base interactions energy: -165.246 where: short stacking energy: -72.544 Base-Backbone interact. energy: -0.471 local terms energy: -89.056981 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -1.974 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -196.986649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.986649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.986649 (E_RNA) where: Base-Base interactions energy: -94.636 where: short stacking energy: -74.936 Base-Backbone interact. energy: 0.706 local terms energy: -103.056539 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -8.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -157.545814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.545814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.545814 (E_RNA) where: Base-Base interactions energy: -75.124 where: short stacking energy: -65.243 Base-Backbone interact. energy: 1.586 local terms energy: -84.007454 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -7.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -484.063986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.063986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.063986 (E_RNA) where: Base-Base interactions energy: -325.974 where: short stacking energy: -144.764 Base-Backbone interact. energy: 0.540 local terms energy: -158.630236 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -25.838 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: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -464.318197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.318197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.318197 (E_RNA) where: Base-Base interactions energy: -313.373 where: short stacking energy: -146.878 Base-Backbone interact. energy: -0.044 local terms energy: -150.901017 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -22.432 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: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -449.606270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.606270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.606270 (E_RNA) where: Base-Base interactions energy: -297.275 where: short stacking energy: -129.340 Base-Backbone interact. energy: -0.047 local terms energy: -152.283659 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -417.662826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.662826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.662826 (E_RNA) where: Base-Base interactions energy: -279.231 where: short stacking energy: -117.328 Base-Backbone interact. energy: 1.181 local terms energy: -139.613491 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -441.256299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.256299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.256299 (E_RNA) where: Base-Base interactions energy: -302.895 where: short stacking energy: -138.794 Base-Backbone interact. energy: -0.182 local terms energy: -138.178919 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -354.710711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.710711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.710711 (E_RNA) where: Base-Base interactions energy: -235.284 where: short stacking energy: -121.194 Base-Backbone interact. energy: -0.084 local terms energy: -119.342293 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -223.590781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.590781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.590781 (E_RNA) where: Base-Base interactions energy: -128.702 where: short stacking energy: -74.642 Base-Backbone interact. energy: 0.206 local terms energy: -95.094879 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -12.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -156.355470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.355470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.355470 (E_RNA) where: Base-Base interactions energy: -60.023 where: short stacking energy: -49.930 Base-Backbone interact. energy: 0.190 local terms energy: -96.521847 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -7.522 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: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -173.960848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.960848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.960848 (E_RNA) where: Base-Base interactions energy: -83.518 where: short stacking energy: -57.173 Base-Backbone interact. energy: -0.526 local terms energy: -89.916753 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -12.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -170.714831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.714831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.714831 (E_RNA) where: Base-Base interactions energy: -79.800 where: short stacking energy: -51.694 Base-Backbone interact. energy: 0.271 local terms energy: -91.186319 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -8.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -477.980955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.980955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.980955 (E_RNA) where: Base-Base interactions energy: -321.085 where: short stacking energy: -152.247 Base-Backbone interact. energy: -0.047 local terms energy: -156.848905 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -40.413 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: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -479.926481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.926481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.926481 (E_RNA) where: Base-Base interactions energy: -328.654 where: short stacking energy: -146.867 Base-Backbone interact. energy: -0.988 local terms energy: -150.284601 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -454.133208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.133208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.133208 (E_RNA) where: Base-Base interactions energy: -303.863 where: short stacking energy: -139.728 Base-Backbone interact. energy: -0.572 local terms energy: -149.698110 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -42.891 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: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -445.740643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.740643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.740643 (E_RNA) where: Base-Base interactions energy: -303.916 where: short stacking energy: -132.250 Base-Backbone interact. energy: -0.257 local terms energy: -141.567522 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -396.517463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.517463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.517463 (E_RNA) where: Base-Base interactions energy: -266.852 where: short stacking energy: -115.322 Base-Backbone interact. energy: -0.442 local terms energy: -129.223754 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -367.628174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.628174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.628174 (E_RNA) where: Base-Base interactions energy: -244.606 where: short stacking energy: -113.740 Base-Backbone interact. energy: 0.164 local terms energy: -123.185765 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -234.461687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.461687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.461687 (E_RNA) where: Base-Base interactions energy: -128.522 where: short stacking energy: -73.092 Base-Backbone interact. energy: 1.253 local terms energy: -107.192860 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -11.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -174.163846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.163846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.163846 (E_RNA) where: Base-Base interactions energy: -65.673 where: short stacking energy: -61.682 Base-Backbone interact. energy: -0.187 local terms energy: -108.303689 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -13.157 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: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -171.848400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.848400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.848400 (E_RNA) where: Base-Base interactions energy: -76.908 where: short stacking energy: -43.793 Base-Backbone interact. energy: 0.049 local terms energy: -94.988878 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -5.249 tors. eta vs tors. theta energy: -3.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -122.420395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.420395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.420395 (E_RNA) where: Base-Base interactions energy: -44.584 where: short stacking energy: -39.363 Base-Backbone interact. energy: -0.330 local terms energy: -77.506553 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -0.555 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: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -480.902009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.902009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.902009 (E_RNA) where: Base-Base interactions energy: -320.496 where: short stacking energy: -139.350 Base-Backbone interact. energy: -1.336 local terms energy: -159.069841 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -25.665 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: 262 Temperature: 0.950000 Total energy: -468.635138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.635138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.635138 (E_RNA) where: Base-Base interactions energy: -318.064 where: short stacking energy: -151.395 Base-Backbone interact. energy: -0.136 local terms energy: -150.434537 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -452.452318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.452318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.452318 (E_RNA) where: Base-Base interactions energy: -313.289 where: short stacking energy: -146.496 Base-Backbone interact. energy: -0.793 local terms energy: -138.370563 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -40.097 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: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -458.828025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.828025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.828025 (E_RNA) where: Base-Base interactions energy: -308.966 where: short stacking energy: -141.141 Base-Backbone interact. energy: -0.039 local terms energy: -149.822754 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -21.123 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: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -373.296831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.296831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.296831 (E_RNA) where: Base-Base interactions energy: -245.764 where: short stacking energy: -105.365 Base-Backbone interact. energy: 0.297 local terms energy: -127.829704 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -342.652917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.652917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.652917 (E_RNA) where: Base-Base interactions energy: -229.806 where: short stacking energy: -88.471 Base-Backbone interact. energy: 0.093 local terms energy: -112.940108 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -18.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -233.786166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.786166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.786166 (E_RNA) where: Base-Base interactions energy: -129.094 where: short stacking energy: -81.957 Base-Backbone interact. energy: -0.305 local terms energy: -104.387602 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -17.840 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: 262 Temperature: 1.250000 Total energy: -152.706208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.706208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.706208 (E_RNA) where: Base-Base interactions energy: -64.274 where: short stacking energy: -50.216 Base-Backbone interact. energy: -0.198 local terms energy: -88.234510 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: 1.537 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: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -138.913519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.913519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.913519 (E_RNA) where: Base-Base interactions energy: -47.984 where: short stacking energy: -47.028 Base-Backbone interact. energy: -0.309 local terms energy: -90.619726 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: 2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -125.439554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.439554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.439554 (E_RNA) where: Base-Base interactions energy: -48.375 where: short stacking energy: -48.142 Base-Backbone interact. energy: 0.153 local terms energy: -77.216659 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -1.012 tors. eta vs tors. theta energy: -7.220 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: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -480.924522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.924522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.924522 (E_RNA) where: Base-Base interactions energy: -315.351 where: short stacking energy: -144.635 Base-Backbone interact. energy: -0.517 local terms energy: -165.056296 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -481.270047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.270047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.270047 (E_RNA) where: Base-Base interactions energy: -330.479 where: short stacking energy: -153.638 Base-Backbone interact. energy: -0.460 local terms energy: -150.331414 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -46.740 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: 263 Temperature: 1.000000 Total energy: -449.135739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.135739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.135739 (E_RNA) where: Base-Base interactions energy: -301.082 where: short stacking energy: -127.521 Base-Backbone interact. energy: -0.094 local terms energy: -147.960470 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -458.771942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.771942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.771942 (E_RNA) where: Base-Base interactions energy: -320.589 where: short stacking energy: -141.918 Base-Backbone interact. energy: 0.392 local terms energy: -138.575754 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -18.383 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: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -402.464428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.464428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.464428 (E_RNA) where: Base-Base interactions energy: -291.531 where: short stacking energy: -122.894 Base-Backbone interact. energy: -0.262 local terms energy: -110.670866 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -32.519 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: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -352.136956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.136956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.136956 (E_RNA) where: Base-Base interactions energy: -229.391 where: short stacking energy: -101.819 Base-Backbone interact. energy: 1.016 local terms energy: -123.761359 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -26.615 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: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -233.856573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.856573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.856573 (E_RNA) where: Base-Base interactions energy: -121.622 where: short stacking energy: -71.861 Base-Backbone interact. energy: -0.102 local terms energy: -112.132578 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -14.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -155.196596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.196596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.196596 (E_RNA) where: Base-Base interactions energy: -60.192 where: short stacking energy: -55.601 Base-Backbone interact. energy: -0.056 local terms energy: -94.948766 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -7.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -140.076763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.076763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.076763 (E_RNA) where: Base-Base interactions energy: -48.873 where: short stacking energy: -36.302 Base-Backbone interact. energy: -0.565 local terms energy: -90.638363 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: 1.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -126.372585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.372585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.372585 (E_RNA) where: Base-Base interactions energy: -54.178 where: short stacking energy: -53.326 Base-Backbone interact. energy: -0.204 local terms energy: -71.990460 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: 4.778 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: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -479.411173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.411173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.411173 (E_RNA) where: Base-Base interactions energy: -313.973 where: short stacking energy: -138.286 Base-Backbone interact. energy: -0.744 local terms energy: -164.694576 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -481.747234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.747234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.747234 (E_RNA) where: Base-Base interactions energy: -322.683 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.010 local terms energy: -159.054768 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -447.058697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.058697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.058697 (E_RNA) where: Base-Base interactions energy: -310.321 where: short stacking energy: -146.168 Base-Backbone interact. energy: -0.040 local terms energy: -136.697823 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -447.377952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.377952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.377952 (E_RNA) where: Base-Base interactions energy: -296.896 where: short stacking energy: -136.973 Base-Backbone interact. energy: -0.208 local terms energy: -150.273950 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -440.938529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.938529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.938529 (E_RNA) where: Base-Base interactions energy: -290.161 where: short stacking energy: -130.732 Base-Backbone interact. energy: -0.298 local terms energy: -150.479552 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -39.486 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: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -346.980535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.980535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.980535 (E_RNA) where: Base-Base interactions energy: -239.603 where: short stacking energy: -102.719 Base-Backbone interact. energy: -0.948 local terms energy: -106.429730 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -28.395 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: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -169.157176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.157176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.157176 (E_RNA) where: Base-Base interactions energy: -69.724 where: short stacking energy: -65.717 Base-Backbone interact. energy: -0.396 local terms energy: -99.037094 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -6.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -211.084774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.084774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.084774 (E_RNA) where: Base-Base interactions energy: -127.508 where: short stacking energy: -65.656 Base-Backbone interact. energy: -0.372 local terms energy: -83.204451 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -5.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -142.473677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.473677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.473677 (E_RNA) where: Base-Base interactions energy: -58.134 where: short stacking energy: -43.153 Base-Backbone interact. energy: -1.522 local terms energy: -82.817712 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -12.142 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: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -136.878885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.878885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.878885 (E_RNA) where: Base-Base interactions energy: -40.109 where: short stacking energy: -39.971 Base-Backbone interact. energy: 1.606 local terms energy: -98.375291 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -20.217 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: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -479.814893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.814893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.814893 (E_RNA) where: Base-Base interactions energy: -324.810 where: short stacking energy: -141.592 Base-Backbone interact. energy: -0.801 local terms energy: -154.203379 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -483.775757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.775757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.775757 (E_RNA) where: Base-Base interactions energy: -325.165 where: short stacking energy: -149.595 Base-Backbone interact. energy: -0.586 local terms energy: -158.024552 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -464.551844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.551844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.551844 (E_RNA) where: Base-Base interactions energy: -309.534 where: short stacking energy: -145.275 Base-Backbone interact. energy: 0.874 local terms energy: -155.891709 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -438.581627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.581627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.581627 (E_RNA) where: Base-Base interactions energy: -299.318 where: short stacking energy: -131.806 Base-Backbone interact. energy: -0.650 local terms energy: -138.613750 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -403.131595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.131595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.131595 (E_RNA) where: Base-Base interactions energy: -260.485 where: short stacking energy: -112.159 Base-Backbone interact. energy: -0.385 local terms energy: -142.262039 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -345.264209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.264209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.264209 (E_RNA) where: Base-Base interactions energy: -227.535 where: short stacking energy: -99.970 Base-Backbone interact. energy: -0.726 local terms energy: -117.002594 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -27.363 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: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -177.246772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.246772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.246772 (E_RNA) where: Base-Base interactions energy: -91.487 where: short stacking energy: -59.353 Base-Backbone interact. energy: 0.548 local terms energy: -86.308451 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -12.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -168.907325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.907325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.907325 (E_RNA) where: Base-Base interactions energy: -64.684 where: short stacking energy: -53.606 Base-Backbone interact. energy: 0.646 local terms energy: -104.869793 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -10.329 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: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -206.362257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.362257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.362257 (E_RNA) where: Base-Base interactions energy: -113.903 where: short stacking energy: -63.275 Base-Backbone interact. energy: -0.490 local terms energy: -91.969387 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -5.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -125.272716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.272716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.272716 (E_RNA) where: Base-Base interactions energy: -41.978 where: short stacking energy: -30.041 Base-Backbone interact. energy: -1.207 local terms energy: -82.087278 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: 5.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -483.202369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.202369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.202369 (E_RNA) where: Base-Base interactions energy: -320.733 where: short stacking energy: -149.742 Base-Backbone interact. energy: -0.004 local terms energy: -162.465422 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -21.299 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: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -468.256485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.256485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.256485 (E_RNA) where: Base-Base interactions energy: -312.998 where: short stacking energy: -136.870 Base-Backbone interact. energy: -0.048 local terms energy: -155.210998 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -465.563046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.563046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.563046 (E_RNA) where: Base-Base interactions energy: -319.377 where: short stacking energy: -148.917 Base-Backbone interact. energy: -0.523 local terms energy: -145.663925 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -455.378884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.378884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.378884 (E_RNA) where: Base-Base interactions energy: -308.326 where: short stacking energy: -141.973 Base-Backbone interact. energy: -0.844 local terms energy: -146.208784 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -394.597858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.597858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.597858 (E_RNA) where: Base-Base interactions energy: -268.567 where: short stacking energy: -116.170 Base-Backbone interact. energy: 0.285 local terms energy: -126.316151 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -30.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -327.921993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.921993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.921993 (E_RNA) where: Base-Base interactions energy: -202.485 where: short stacking energy: -94.701 Base-Backbone interact. energy: -0.112 local terms energy: -125.325738 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -190.015330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.015330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.015330 (E_RNA) where: Base-Base interactions energy: -88.840 where: short stacking energy: -55.717 Base-Backbone interact. energy: -0.270 local terms energy: -100.905179 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -157.271235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.271235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.271235 (E_RNA) where: Base-Base interactions energy: -71.594 where: short stacking energy: -34.378 Base-Backbone interact. energy: -0.157 local terms energy: -85.520638 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: 3.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -210.867707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.867707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.867707 (E_RNA) where: Base-Base interactions energy: -110.050 where: short stacking energy: -61.505 Base-Backbone interact. energy: -0.980 local terms energy: -99.837148 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -6.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -127.776002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.776002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.776002 (E_RNA) where: Base-Base interactions energy: -45.237 where: short stacking energy: -40.829 Base-Backbone interact. energy: -0.229 local terms energy: -82.309998 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -490.878012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.878012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.878012 (E_RNA) where: Base-Base interactions energy: -327.876 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.216 local terms energy: -162.785820 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -49.983 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: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -479.067634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.067634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.067634 (E_RNA) where: Base-Base interactions energy: -324.776 where: short stacking energy: -141.878 Base-Backbone interact. energy: -0.010 local terms energy: -154.282119 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -48.530 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: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -458.266721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.266721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.266721 (E_RNA) where: Base-Base interactions energy: -311.002 where: short stacking energy: -141.627 Base-Backbone interact. energy: -0.456 local terms energy: -146.809112 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -446.236834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.236834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.236834 (E_RNA) where: Base-Base interactions energy: -306.534 where: short stacking energy: -135.484 Base-Backbone interact. energy: -0.251 local terms energy: -139.451814 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -401.034252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.034252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.034252 (E_RNA) where: Base-Base interactions energy: -267.244 where: short stacking energy: -109.620 Base-Backbone interact. energy: -0.341 local terms energy: -133.449462 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -33.564 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: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -321.973617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.973617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.973617 (E_RNA) where: Base-Base interactions energy: -197.268 where: short stacking energy: -90.556 Base-Backbone interact. energy: 0.306 local terms energy: -125.010925 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -27.130 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: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -189.597264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.597264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.597264 (E_RNA) where: Base-Base interactions energy: -77.874 where: short stacking energy: -43.541 Base-Backbone interact. energy: -0.635 local terms energy: -111.088505 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -13.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -220.638253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.638253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.638253 (E_RNA) where: Base-Base interactions energy: -123.557 where: short stacking energy: -71.305 Base-Backbone interact. energy: -0.214 local terms energy: -96.867211 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -5.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -170.156283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.156283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.156283 (E_RNA) where: Base-Base interactions energy: -74.677 where: short stacking energy: -46.986 Base-Backbone interact. energy: -1.494 local terms energy: -93.985562 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -7.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -130.096135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.096135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.096135 (E_RNA) where: Base-Base interactions energy: -50.802 where: short stacking energy: -31.825 Base-Backbone interact. energy: -0.544 local terms energy: -78.750792 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: 0.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -480.182955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.182955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.182955 (E_RNA) where: Base-Base interactions energy: -316.683 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.024 local terms energy: -163.476283 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -478.036839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.036839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.036839 (E_RNA) where: Base-Base interactions energy: -317.538 where: short stacking energy: -141.522 Base-Backbone interact. energy: -0.634 local terms energy: -159.864912 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -463.171519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.171519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.171519 (E_RNA) where: Base-Base interactions energy: -313.052 where: short stacking energy: -141.956 Base-Backbone interact. energy: -0.610 local terms energy: -149.509071 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -451.601596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.601596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.601596 (E_RNA) where: Base-Base interactions energy: -299.522 where: short stacking energy: -143.162 Base-Backbone interact. energy: -0.444 local terms energy: -151.634996 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -399.116922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.116922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.116922 (E_RNA) where: Base-Base interactions energy: -269.556 where: short stacking energy: -104.534 Base-Backbone interact. energy: -0.434 local terms energy: -129.127583 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -327.450530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.450530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.450530 (E_RNA) where: Base-Base interactions energy: -201.803 where: short stacking energy: -89.950 Base-Backbone interact. energy: -0.210 local terms energy: -125.437951 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -24.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -250.584538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.584538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.584538 (E_RNA) where: Base-Base interactions energy: -141.532 where: short stacking energy: -69.536 Base-Backbone interact. energy: -0.993 local terms energy: -108.059145 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -13.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -157.965028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.965028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.965028 (E_RNA) where: Base-Base interactions energy: -69.936 where: short stacking energy: -48.832 Base-Backbone interact. energy: 2.382 local terms energy: -90.410395 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -20.493 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: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -154.172317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.172317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.172317 (E_RNA) where: Base-Base interactions energy: -55.103 where: short stacking energy: -47.382 Base-Backbone interact. energy: -1.188 local terms energy: -97.880768 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: 1.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -146.951071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.951071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.951071 (E_RNA) where: Base-Base interactions energy: -65.573 where: short stacking energy: -40.369 Base-Backbone interact. energy: -0.317 local terms energy: -81.061883 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: 10.903 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: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -470.789765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.789765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.789765 (E_RNA) where: Base-Base interactions energy: -316.743 where: short stacking energy: -144.919 Base-Backbone interact. energy: -0.007 local terms energy: -154.039491 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -23.171 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: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -466.413868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.413868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.413868 (E_RNA) where: Base-Base interactions energy: -311.843 where: short stacking energy: -144.655 Base-Backbone interact. energy: -0.177 local terms energy: -154.393995 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -461.241504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.241504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.241504 (E_RNA) where: Base-Base interactions energy: -315.355 where: short stacking energy: -142.852 Base-Backbone interact. energy: -0.017 local terms energy: -145.869678 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -452.251964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.251964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.251964 (E_RNA) where: Base-Base interactions energy: -304.714 where: short stacking energy: -145.834 Base-Backbone interact. energy: -0.002 local terms energy: -147.535782 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -386.697325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.697325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.697325 (E_RNA) where: Base-Base interactions energy: -255.415 where: short stacking energy: -107.631 Base-Backbone interact. energy: 0.015 local terms energy: -131.297035 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -323.586507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.586507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.586507 (E_RNA) where: Base-Base interactions energy: -205.485 where: short stacking energy: -99.406 Base-Backbone interact. energy: -0.022 local terms energy: -118.079152 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -20.770 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: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -270.780664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.780664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.780664 (E_RNA) where: Base-Base interactions energy: -160.774 where: short stacking energy: -77.600 Base-Backbone interact. energy: -0.645 local terms energy: -109.362354 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -19.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -162.753688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.753688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.753688 (E_RNA) where: Base-Base interactions energy: -71.982 where: short stacking energy: -66.912 Base-Backbone interact. energy: -0.705 local terms energy: -90.067066 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -5.486 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: 269 Temperature: 1.300000 Total energy: -146.808367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.808367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.808367 (E_RNA) where: Base-Base interactions energy: -56.820 where: short stacking energy: -28.275 Base-Backbone interact. energy: -0.522 local terms energy: -89.466655 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -1.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -151.486872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.486872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.486872 (E_RNA) where: Base-Base interactions energy: -62.858 where: short stacking energy: -43.820 Base-Backbone interact. energy: -0.377 local terms energy: -88.252293 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -6.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -468.048978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.048978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.048978 (E_RNA) where: Base-Base interactions energy: -321.592 where: short stacking energy: -145.261 Base-Backbone interact. energy: -0.227 local terms energy: -146.230685 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -461.963424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.963424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.963424 (E_RNA) where: Base-Base interactions energy: -312.363 where: short stacking energy: -142.888 Base-Backbone interact. energy: -2.399 local terms energy: -147.201578 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -20.851 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: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -460.285951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.285951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.285951 (E_RNA) where: Base-Base interactions energy: -310.055 where: short stacking energy: -144.673 Base-Backbone interact. energy: -0.860 local terms energy: -149.371012 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -455.203681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.203681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.203681 (E_RNA) where: Base-Base interactions energy: -300.440 where: short stacking energy: -138.056 Base-Backbone interact. energy: -0.004 local terms energy: -154.759438 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -42.733 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: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -374.310183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.310183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.310183 (E_RNA) where: Base-Base interactions energy: -258.321 where: short stacking energy: -108.031 Base-Backbone interact. energy: -0.104 local terms energy: -115.885496 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -27.753 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: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -319.451402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.451402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.451402 (E_RNA) where: Base-Base interactions energy: -217.361 where: short stacking energy: -89.366 Base-Backbone interact. energy: -0.351 local terms energy: -101.738953 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -15.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -249.596965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.596965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.596965 (E_RNA) where: Base-Base interactions energy: -140.495 where: short stacking energy: -86.738 Base-Backbone interact. energy: 0.088 local terms energy: -109.190172 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -16.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -147.174895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.174895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.174895 (E_RNA) where: Base-Base interactions energy: -58.132 where: short stacking energy: -58.132 Base-Backbone interact. energy: 0.455 local terms energy: -89.498093 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -7.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -156.360668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.360668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.360668 (E_RNA) where: Base-Base interactions energy: -71.652 where: short stacking energy: -37.116 Base-Backbone interact. energy: -0.819 local terms energy: -83.889738 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: 0.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -139.996889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.996889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.996889 (E_RNA) where: Base-Base interactions energy: -67.032 where: short stacking energy: -44.199 Base-Backbone interact. energy: -0.260 local terms energy: -72.704608 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -10.028 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: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -490.932202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.932202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.932202 (E_RNA) where: Base-Base interactions energy: -327.968 where: short stacking energy: -156.712 Base-Backbone interact. energy: -0.606 local terms energy: -162.357512 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -46.398 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: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -460.153456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.153456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.153456 (E_RNA) where: Base-Base interactions energy: -310.815 where: short stacking energy: -135.134 Base-Backbone interact. energy: -0.043 local terms energy: -149.295909 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -24.718 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: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -455.042287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.042287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.042287 (E_RNA) where: Base-Base interactions energy: -300.600 where: short stacking energy: -131.544 Base-Backbone interact. energy: 0.469 local terms energy: -154.912150 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -23.705 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: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -445.311446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.311446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.311446 (E_RNA) where: Base-Base interactions energy: -299.302 where: short stacking energy: -131.690 Base-Backbone interact. energy: -0.014 local terms energy: -145.995739 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -408.523019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.523019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.523019 (E_RNA) where: Base-Base interactions energy: -265.592 where: short stacking energy: -118.619 Base-Backbone interact. energy: -0.589 local terms energy: -142.342058 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -244.600067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.600067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.600067 (E_RNA) where: Base-Base interactions energy: -132.044 where: short stacking energy: -73.109 Base-Backbone interact. energy: -0.854 local terms energy: -111.702712 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -18.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -336.351708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.351708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.351708 (E_RNA) where: Base-Base interactions energy: -211.088 where: short stacking energy: -90.238 Base-Backbone interact. energy: 0.849 local terms energy: -126.112952 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -23.999 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: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -161.078398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.078398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.078398 (E_RNA) where: Base-Base interactions energy: -65.158 where: short stacking energy: -40.018 Base-Backbone interact. energy: -0.837 local terms energy: -95.083662 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -4.168 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: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -152.982131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.982131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.982131 (E_RNA) where: Base-Base interactions energy: -51.350 where: short stacking energy: -48.312 Base-Backbone interact. energy: -0.066 local terms energy: -101.566695 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -3.983 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: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -120.834613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.834613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.834613 (E_RNA) where: Base-Base interactions energy: -40.097 where: short stacking energy: -35.920 Base-Backbone interact. energy: 0.620 local terms energy: -81.357924 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -491.287665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.287665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.287665 (E_RNA) where: Base-Base interactions energy: -330.106 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.238 local terms energy: -160.943066 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -464.238208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.238208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.238208 (E_RNA) where: Base-Base interactions energy: -313.692 where: short stacking energy: -141.767 Base-Backbone interact. energy: -0.372 local terms energy: -150.173669 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -458.406375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.406375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.406375 (E_RNA) where: Base-Base interactions energy: -310.064 where: short stacking energy: -141.882 Base-Backbone interact. energy: -0.204 local terms energy: -148.138598 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -23.645 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: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -439.237900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.237900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.237900 (E_RNA) where: Base-Base interactions energy: -298.459 where: short stacking energy: -135.914 Base-Backbone interact. energy: 1.114 local terms energy: -141.893034 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -22.927 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: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -388.091259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.091259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.091259 (E_RNA) where: Base-Base interactions energy: -262.846 where: short stacking energy: -119.801 Base-Backbone interact. energy: -1.545 local terms energy: -123.700051 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -17.500 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: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -240.678582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.678582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.678582 (E_RNA) where: Base-Base interactions energy: -130.491 where: short stacking energy: -71.959 Base-Backbone interact. energy: -0.858 local terms energy: -109.329375 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -309.748401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.748401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.748401 (E_RNA) where: Base-Base interactions energy: -205.989 where: short stacking energy: -76.876 Base-Backbone interact. energy: -0.178 local terms energy: -103.581239 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -14.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -157.878310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.878310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.878310 (E_RNA) where: Base-Base interactions energy: -60.175 where: short stacking energy: -38.565 Base-Backbone interact. energy: 0.174 local terms energy: -97.876550 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -11.450 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: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -164.381788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.381788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.381788 (E_RNA) where: Base-Base interactions energy: -72.846 where: short stacking energy: -45.341 Base-Backbone interact. energy: -0.609 local terms energy: -90.927385 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -2.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -133.971974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.971974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.971974 (E_RNA) where: Base-Base interactions energy: -51.994 where: short stacking energy: -40.294 Base-Backbone interact. energy: 3.672 local terms energy: -85.650353 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: 2.711 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: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -479.073555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.073555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.073555 (E_RNA) where: Base-Base interactions energy: -316.362 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.890 local terms energy: -161.821742 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -462.285685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.285685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.285685 (E_RNA) where: Base-Base interactions energy: -310.661 where: short stacking energy: -133.080 Base-Backbone interact. energy: -0.026 local terms energy: -151.598891 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -44.659 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: 273 Temperature: 1.000000 Total energy: -452.857233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.857233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.857233 (E_RNA) where: Base-Base interactions energy: -301.279 where: short stacking energy: -134.382 Base-Backbone interact. energy: -0.442 local terms energy: -151.136585 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -19.914 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: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -443.759933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.759933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.759933 (E_RNA) where: Base-Base interactions energy: -295.697 where: short stacking energy: -134.271 Base-Backbone interact. energy: -0.168 local terms energy: -147.894592 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -41.299 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: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -387.013996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.013996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.013996 (E_RNA) where: Base-Base interactions energy: -262.651 where: short stacking energy: -117.851 Base-Backbone interact. energy: -0.288 local terms energy: -124.075798 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -312.086351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.086351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.086351 (E_RNA) where: Base-Base interactions energy: -205.899 where: short stacking energy: -93.203 Base-Backbone interact. energy: -1.121 local terms energy: -105.066406 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -250.613225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.613225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.613225 (E_RNA) where: Base-Base interactions energy: -140.496 where: short stacking energy: -76.789 Base-Backbone interact. energy: -0.131 local terms energy: -109.986418 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -21.581 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: 273 Temperature: 1.250000 Total energy: -152.760515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.760515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.760515 (E_RNA) where: Base-Base interactions energy: -64.653 where: short stacking energy: -48.273 Base-Backbone interact. energy: 1.300 local terms energy: -89.407460 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -4.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -144.708171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.708171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.708171 (E_RNA) where: Base-Base interactions energy: -67.703 where: short stacking energy: -48.078 Base-Backbone interact. energy: 1.227 local terms energy: -78.233021 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -2.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -129.502573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.502573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.502573 (E_RNA) where: Base-Base interactions energy: -58.589 where: short stacking energy: -35.286 Base-Backbone interact. energy: -0.076 local terms energy: -70.837510 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: 6.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -474.203614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.203614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.203614 (E_RNA) where: Base-Base interactions energy: -318.093 where: short stacking energy: -142.541 Base-Backbone interact. energy: -1.158 local terms energy: -154.952695 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -470.265038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.265038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.265038 (E_RNA) where: Base-Base interactions energy: -308.461 where: short stacking energy: -146.081 Base-Backbone interact. energy: -1.302 local terms energy: -160.502234 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -27.551 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: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -450.815928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.815928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.815928 (E_RNA) where: Base-Base interactions energy: -309.572 where: short stacking energy: -141.504 Base-Backbone interact. energy: -0.194 local terms energy: -141.050303 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -37.745 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: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -452.408182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.408182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.408182 (E_RNA) where: Base-Base interactions energy: -296.333 where: short stacking energy: -136.235 Base-Backbone interact. energy: 0.590 local terms energy: -156.664883 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -22.305 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: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -384.596236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.596236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.596236 (E_RNA) where: Base-Base interactions energy: -251.123 where: short stacking energy: -112.787 Base-Backbone interact. energy: -0.501 local terms energy: -132.972245 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -16.031 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: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -293.336020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.336020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.336020 (E_RNA) where: Base-Base interactions energy: -186.485 where: short stacking energy: -85.994 Base-Backbone interact. energy: -0.672 local terms energy: -106.179468 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -15.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -229.904088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.904088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.904088 (E_RNA) where: Base-Base interactions energy: -126.975 where: short stacking energy: -74.264 Base-Backbone interact. energy: -0.827 local terms energy: -102.101632 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -12.917 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: 274 Temperature: 1.250000 Total energy: -146.733477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.733477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.733477 (E_RNA) where: Base-Base interactions energy: -64.222 where: short stacking energy: -34.938 Base-Backbone interact. energy: 1.272 local terms energy: -83.784110 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: 1.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -142.009216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.009216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.009216 (E_RNA) where: Base-Base interactions energy: -49.495 where: short stacking energy: -49.495 Base-Backbone interact. energy: -1.646 local terms energy: -90.868112 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -4.237 tors. eta vs tors. theta energy: -10.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -129.536423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.536423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.536423 (E_RNA) where: Base-Base interactions energy: -45.217 where: short stacking energy: -36.362 Base-Backbone interact. energy: 0.016 local terms energy: -84.334943 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -483.962923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.962923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.962923 (E_RNA) where: Base-Base interactions energy: -325.601 where: short stacking energy: -143.373 Base-Backbone interact. energy: -0.663 local terms energy: -157.699254 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -450.367805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.367805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.367805 (E_RNA) where: Base-Base interactions energy: -303.112 where: short stacking energy: -146.126 Base-Backbone interact. energy: -0.240 local terms energy: -147.015858 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -41.245 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: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -441.758553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.758553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.758553 (E_RNA) where: Base-Base interactions energy: -300.868 where: short stacking energy: -132.054 Base-Backbone interact. energy: -0.628 local terms energy: -140.262468 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -450.047637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.047637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.047637 (E_RNA) where: Base-Base interactions energy: -304.243 where: short stacking energy: -137.000 Base-Backbone interact. energy: -0.781 local terms energy: -145.023793 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -402.825062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.825062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.825062 (E_RNA) where: Base-Base interactions energy: -268.629 where: short stacking energy: -115.723 Base-Backbone interact. energy: -0.456 local terms energy: -133.740356 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -33.308 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: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -312.936200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.936200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.936200 (E_RNA) where: Base-Base interactions energy: -191.039 where: short stacking energy: -98.245 Base-Backbone interact. energy: -0.382 local terms energy: -121.514982 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -23.684 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: 275 Temperature: 1.200000 Total energy: -225.663514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.663514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.663514 (E_RNA) where: Base-Base interactions energy: -120.359 where: short stacking energy: -69.776 Base-Backbone interact. energy: 0.528 local terms energy: -105.832829 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -8.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -156.602411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.602411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.602411 (E_RNA) where: Base-Base interactions energy: -63.568 where: short stacking energy: -57.915 Base-Backbone interact. energy: -0.341 local terms energy: -92.693891 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -5.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -136.225157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.225157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.225157 (E_RNA) where: Base-Base interactions energy: -59.985 where: short stacking energy: -46.987 Base-Backbone interact. energy: -0.206 local terms energy: -76.033988 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -9.010 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: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -127.437125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.437125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.437125 (E_RNA) where: Base-Base interactions energy: -43.841 where: short stacking energy: -43.841 Base-Backbone interact. energy: -0.139 local terms energy: -83.456608 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -7.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -479.814849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.814849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.814849 (E_RNA) where: Base-Base interactions energy: -315.891 where: short stacking energy: -139.131 Base-Backbone interact. energy: -0.097 local terms energy: -163.826788 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -455.902523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.902523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.902523 (E_RNA) where: Base-Base interactions energy: -298.417 where: short stacking energy: -138.814 Base-Backbone interact. energy: -0.440 local terms energy: -157.045972 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -39.766 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: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -449.110939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.110939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.110939 (E_RNA) where: Base-Base interactions energy: -308.900 where: short stacking energy: -143.754 Base-Backbone interact. energy: -0.432 local terms energy: -139.778904 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -22.278 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: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -452.045605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.045605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.045605 (E_RNA) where: Base-Base interactions energy: -295.833 where: short stacking energy: -134.990 Base-Backbone interact. energy: -0.839 local terms energy: -155.373042 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -405.973995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.973995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.973995 (E_RNA) where: Base-Base interactions energy: -265.969 where: short stacking energy: -118.527 Base-Backbone interact. energy: 1.302 local terms energy: -141.306357 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -35.024 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: 276 Temperature: 1.150000 Total energy: -299.112873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.112873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.112873 (E_RNA) where: Base-Base interactions energy: -185.460 where: short stacking energy: -89.765 Base-Backbone interact. energy: -0.171 local terms energy: -113.482274 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -12.572 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: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -270.060307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.060307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.060307 (E_RNA) where: Base-Base interactions energy: -165.498 where: short stacking energy: -91.341 Base-Backbone interact. energy: -0.486 local terms energy: -104.076833 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -167.079251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.079251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.079251 (E_RNA) where: Base-Base interactions energy: -69.733 where: short stacking energy: -47.958 Base-Backbone interact. energy: -0.311 local terms energy: -97.035591 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -148.000185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.000185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.000185 (E_RNA) where: Base-Base interactions energy: -60.561 where: short stacking energy: -40.569 Base-Backbone interact. energy: -0.497 local terms energy: -86.941984 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -4.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -126.173742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.173742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.173742 (E_RNA) where: Base-Base interactions energy: -52.497 where: short stacking energy: -37.737 Base-Backbone interact. energy: 1.042 local terms energy: -74.719153 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -2.145 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: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -486.787872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.787872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.787872 (E_RNA) where: Base-Base interactions energy: -332.882 where: short stacking energy: -152.616 Base-Backbone interact. energy: -0.749 local terms energy: -153.157038 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -47.614 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: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -463.102510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.102510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.102510 (E_RNA) where: Base-Base interactions energy: -306.491 where: short stacking energy: -143.077 Base-Backbone interact. energy: -0.423 local terms energy: -156.188401 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -44.946 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: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -465.662313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.662313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.662313 (E_RNA) where: Base-Base interactions energy: -312.391 where: short stacking energy: -141.296 Base-Backbone interact. energy: 1.168 local terms energy: -154.438772 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -46.166 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: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -453.677570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.677570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.677570 (E_RNA) where: Base-Base interactions energy: -305.995 where: short stacking energy: -139.770 Base-Backbone interact. energy: -0.105 local terms energy: -147.577451 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -39.535 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: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -401.351223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.351223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.351223 (E_RNA) where: Base-Base interactions energy: -275.973 where: short stacking energy: -112.631 Base-Backbone interact. energy: -0.095 local terms energy: -125.282955 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -16.249 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: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -330.628265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.628265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.628265 (E_RNA) where: Base-Base interactions energy: -216.039 where: short stacking energy: -89.976 Base-Backbone interact. energy: 1.483 local terms energy: -116.072337 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -26.690 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: 277 Temperature: 1.200000 Total energy: -260.956694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.956694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.956694 (E_RNA) where: Base-Base interactions energy: -149.462 where: short stacking energy: -73.283 Base-Backbone interact. energy: -1.167 local terms energy: -110.327391 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -13.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -165.563158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.563158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.563158 (E_RNA) where: Base-Base interactions energy: -71.422 where: short stacking energy: -50.387 Base-Backbone interact. energy: -1.083 local terms energy: -93.058976 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -1.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -165.173217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.173217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.173217 (E_RNA) where: Base-Base interactions energy: -75.833 where: short stacking energy: -49.629 Base-Backbone interact. energy: -0.501 local terms energy: -88.840182 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: 0.008 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: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -134.766110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.766110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.766110 (E_RNA) where: Base-Base interactions energy: -45.645 where: short stacking energy: -31.501 Base-Backbone interact. energy: -1.019 local terms energy: -88.102266 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: 2.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -477.507900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.507900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.507900 (E_RNA) where: Base-Base interactions energy: -328.170 where: short stacking energy: -155.217 Base-Backbone interact. energy: -0.022 local terms energy: -149.316263 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -22.143 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: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -476.266438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.266438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.266438 (E_RNA) where: Base-Base interactions energy: -315.851 where: short stacking energy: -141.880 Base-Backbone interact. energy: -0.316 local terms energy: -160.100048 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -459.661704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.661704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.661704 (E_RNA) where: Base-Base interactions energy: -301.419 where: short stacking energy: -144.303 Base-Backbone interact. energy: -0.214 local terms energy: -158.028716 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.239 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: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -447.254009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.254009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.254009 (E_RNA) where: Base-Base interactions energy: -308.714 where: short stacking energy: -139.659 Base-Backbone interact. energy: -0.756 local terms energy: -137.784042 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -400.142685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.142685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.142685 (E_RNA) where: Base-Base interactions energy: -274.581 where: short stacking energy: -113.058 Base-Backbone interact. energy: -0.532 local terms energy: -125.029835 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -17.804 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: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -371.929034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.929034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.929034 (E_RNA) where: Base-Base interactions energy: -246.146 where: short stacking energy: -100.187 Base-Backbone interact. energy: -1.221 local terms energy: -124.562749 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -255.222140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.222140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.222140 (E_RNA) where: Base-Base interactions energy: -156.433 where: short stacking energy: -87.494 Base-Backbone interact. energy: -0.205 local terms energy: -98.583812 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -14.676 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: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -164.288325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.288325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.288325 (E_RNA) where: Base-Base interactions energy: -67.800 where: short stacking energy: -46.873 Base-Backbone interact. energy: 0.033 local terms energy: -96.521798 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -4.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -149.226771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.226771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.226771 (E_RNA) where: Base-Base interactions energy: -54.615 where: short stacking energy: -54.075 Base-Backbone interact. energy: -0.572 local terms energy: -94.040567 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -7.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -138.831321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.831321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.831321 (E_RNA) where: Base-Base interactions energy: -56.407 where: short stacking energy: -50.040 Base-Backbone interact. energy: -0.572 local terms energy: -81.852171 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -7.606 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: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -482.286218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.286218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.286218 (E_RNA) where: Base-Base interactions energy: -321.744 where: short stacking energy: -156.816 Base-Backbone interact. energy: -0.167 local terms energy: -160.375487 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -26.584 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: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -486.436155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.436155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.436155 (E_RNA) where: Base-Base interactions energy: -319.470 where: short stacking energy: -140.444 Base-Backbone interact. energy: -1.729 local terms energy: -165.237225 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -21.952 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: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -452.033034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.033034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.033034 (E_RNA) where: Base-Base interactions energy: -304.880 where: short stacking energy: -134.541 Base-Backbone interact. energy: -0.037 local terms energy: -147.115789 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -444.971882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.971882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.971882 (E_RNA) where: Base-Base interactions energy: -296.069 where: short stacking energy: -125.142 Base-Backbone interact. energy: -0.698 local terms energy: -148.204210 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -34.482 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: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -388.383624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.383624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.383624 (E_RNA) where: Base-Base interactions energy: -254.873 where: short stacking energy: -109.683 Base-Backbone interact. energy: -0.427 local terms energy: -133.083386 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -362.398051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.398051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.398051 (E_RNA) where: Base-Base interactions energy: -237.638 where: short stacking energy: -95.716 Base-Backbone interact. energy: -1.162 local terms energy: -123.597854 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -23.302 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: 279 Temperature: 1.200000 Total energy: -219.878701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.878701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.878701 (E_RNA) where: Base-Base interactions energy: -116.682 where: short stacking energy: -64.373 Base-Backbone interact. energy: -0.772 local terms energy: -102.424925 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -3.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -163.839120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.839120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.839120 (E_RNA) where: Base-Base interactions energy: -62.586 where: short stacking energy: -61.170 Base-Backbone interact. energy: -0.103 local terms energy: -101.150573 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -17.604 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: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -147.711981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.711981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.711981 (E_RNA) where: Base-Base interactions energy: -54.793 where: short stacking energy: -39.239 Base-Backbone interact. energy: -0.484 local terms energy: -92.435350 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: 0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -152.402395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.402395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.402395 (E_RNA) where: Base-Base interactions energy: -59.413 where: short stacking energy: -41.864 Base-Backbone interact. energy: 0.729 local terms energy: -93.718271 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -4.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -483.148469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.148469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.148469 (E_RNA) where: Base-Base interactions energy: -318.392 where: short stacking energy: -140.400 Base-Backbone interact. energy: -1.048 local terms energy: -163.708208 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -46.959 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: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -477.186637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.186637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.186637 (E_RNA) where: Base-Base interactions energy: -320.772 where: short stacking energy: -148.233 Base-Backbone interact. energy: -0.005 local terms energy: -156.409269 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -45.825 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: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -459.802233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.802233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.802233 (E_RNA) where: Base-Base interactions energy: -310.520 where: short stacking energy: -138.935 Base-Backbone interact. energy: 0.007 local terms energy: -149.289137 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -442.673287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.673287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.673287 (E_RNA) where: Base-Base interactions energy: -305.763 where: short stacking energy: -141.219 Base-Backbone interact. energy: -0.023 local terms energy: -136.887328 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -10.622 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: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -383.560097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.560097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.560097 (E_RNA) where: Base-Base interactions energy: -269.000 where: short stacking energy: -119.941 Base-Backbone interact. energy: -0.138 local terms energy: -114.422993 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -377.285187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.285187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.285187 (E_RNA) where: Base-Base interactions energy: -247.968 where: short stacking energy: -109.427 Base-Backbone interact. energy: -0.900 local terms energy: -128.417395 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -238.274078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.274078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.274078 (E_RNA) where: Base-Base interactions energy: -137.389 where: short stacking energy: -88.712 Base-Backbone interact. energy: -0.347 local terms energy: -100.538245 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -20.369 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: 280 Temperature: 1.250000 Total energy: -171.929290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.929290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.929290 (E_RNA) where: Base-Base interactions energy: -90.828 where: short stacking energy: -47.821 Base-Backbone interact. energy: 1.361 local terms energy: -82.462494 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -0.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -134.396376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.396376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.396376 (E_RNA) where: Base-Base interactions energy: -28.675 where: short stacking energy: -24.226 Base-Backbone interact. energy: -0.671 local terms energy: -105.050346 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -23.911 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: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -139.946399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.946399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.946399 (E_RNA) where: Base-Base interactions energy: -46.596 where: short stacking energy: -40.602 Base-Backbone interact. energy: 0.465 local terms energy: -93.815848 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -1.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -480.986855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.986855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.986855 (E_RNA) where: Base-Base interactions energy: -323.395 where: short stacking energy: -143.631 Base-Backbone interact. energy: -0.406 local terms energy: -157.185400 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -45.647 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: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -470.053903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.053903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.053903 (E_RNA) where: Base-Base interactions energy: -315.007 where: short stacking energy: -138.122 Base-Backbone interact. energy: -0.153 local terms energy: -154.893476 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -463.202025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.202025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.202025 (E_RNA) where: Base-Base interactions energy: -317.598 where: short stacking energy: -151.538 Base-Backbone interact. energy: -0.362 local terms energy: -145.241345 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -394.926026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.926026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.926026 (E_RNA) where: Base-Base interactions energy: -262.604 where: short stacking energy: -120.144 Base-Backbone interact. energy: -0.378 local terms energy: -131.943262 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -30.870 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: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -445.013622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.013622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.013622 (E_RNA) where: Base-Base interactions energy: -298.096 where: short stacking energy: -131.037 Base-Backbone interact. energy: -0.224 local terms energy: -146.693626 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -387.137830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.137830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.137830 (E_RNA) where: Base-Base interactions energy: -256.320 where: short stacking energy: -112.396 Base-Backbone interact. energy: -0.737 local terms energy: -130.080214 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -224.564578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.564578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.564578 (E_RNA) where: Base-Base interactions energy: -129.039 where: short stacking energy: -78.189 Base-Backbone interact. energy: 1.026 local terms energy: -96.552013 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -9.643 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: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -208.254330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.254330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.254330 (E_RNA) where: Base-Base interactions energy: -112.013 where: short stacking energy: -54.944 Base-Backbone interact. energy: -0.037 local terms energy: -96.205109 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -5.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -139.882903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.882903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.882903 (E_RNA) where: Base-Base interactions energy: -50.114 where: short stacking energy: -48.682 Base-Backbone interact. energy: 2.263 local terms energy: -92.031825 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: 0.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -125.044823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.044823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.044823 (E_RNA) where: Base-Base interactions energy: -36.272 where: short stacking energy: -35.796 Base-Backbone interact. energy: -0.275 local terms energy: -88.497930 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: 5.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -486.262782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.262782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.262782 (E_RNA) where: Base-Base interactions energy: -329.920 where: short stacking energy: -154.293 Base-Backbone interact. energy: -0.218 local terms energy: -156.125104 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -48.360 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: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -464.167456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.167456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.167456 (E_RNA) where: Base-Base interactions energy: -308.820 where: short stacking energy: -143.272 Base-Backbone interact. energy: -0.697 local terms energy: -154.650677 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -22.405 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: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -460.480336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.480336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.480336 (E_RNA) where: Base-Base interactions energy: -315.929 where: short stacking energy: -143.342 Base-Backbone interact. energy: -0.019 local terms energy: -144.532667 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -19.574 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: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -391.726396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.726396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.726396 (E_RNA) where: Base-Base interactions energy: -263.325 where: short stacking energy: -109.549 Base-Backbone interact. energy: -0.129 local terms energy: -128.273084 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -31.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -385.853819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.853819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.853819 (E_RNA) where: Base-Base interactions energy: -253.077 where: short stacking energy: -119.322 Base-Backbone interact. energy: -1.055 local terms energy: -131.721859 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -31.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -408.114563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.114563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.114563 (E_RNA) where: Base-Base interactions energy: -277.357 where: short stacking energy: -116.376 Base-Backbone interact. energy: -0.027 local terms energy: -130.730137 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -38.732 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: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -238.015187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.015187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.015187 (E_RNA) where: Base-Base interactions energy: -131.079 where: short stacking energy: -74.489 Base-Backbone interact. energy: 0.512 local terms energy: -107.448335 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -17.437 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: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -211.508293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.508293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.508293 (E_RNA) where: Base-Base interactions energy: -113.188 where: short stacking energy: -69.200 Base-Backbone interact. energy: 0.612 local terms energy: -98.932412 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -6.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -149.756098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.756098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.756098 (E_RNA) where: Base-Base interactions energy: -52.394 where: short stacking energy: -37.633 Base-Backbone interact. energy: -0.300 local terms energy: -97.062074 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -2.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -136.415816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.415816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.415816 (E_RNA) where: Base-Base interactions energy: -42.879 where: short stacking energy: -34.627 Base-Backbone interact. energy: -0.126 local terms energy: -93.410285 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -6.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -482.720816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.720816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.720816 (E_RNA) where: Base-Base interactions energy: -322.289 where: short stacking energy: -152.440 Base-Backbone interact. energy: -0.006 local terms energy: -160.425769 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -47.505 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: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -462.188332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.188332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.188332 (E_RNA) where: Base-Base interactions energy: -306.664 where: short stacking energy: -137.116 Base-Backbone interact. energy: -0.027 local terms energy: -155.497921 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -40.187 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: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -437.446652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.446652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.446652 (E_RNA) where: Base-Base interactions energy: -290.990 where: short stacking energy: -131.128 Base-Backbone interact. energy: -0.588 local terms energy: -145.867906 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -398.854612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.854612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.854612 (E_RNA) where: Base-Base interactions energy: -266.818 where: short stacking energy: -121.456 Base-Backbone interact. energy: -0.973 local terms energy: -131.063622 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -29.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -389.919774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.919774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.919774 (E_RNA) where: Base-Base interactions energy: -260.341 where: short stacking energy: -104.309 Base-Backbone interact. energy: -0.095 local terms energy: -129.483953 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -28.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -430.719549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.719549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.719549 (E_RNA) where: Base-Base interactions energy: -296.772 where: short stacking energy: -131.187 Base-Backbone interact. energy: -0.271 local terms energy: -133.675963 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -204.637580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.637580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.637580 (E_RNA) where: Base-Base interactions energy: -105.203 where: short stacking energy: -55.847 Base-Backbone interact. energy: -0.906 local terms energy: -98.528290 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -5.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -214.804599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.804599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.804599 (E_RNA) where: Base-Base interactions energy: -114.200 where: short stacking energy: -61.823 Base-Backbone interact. energy: -0.403 local terms energy: -100.201944 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -12.671 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: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -143.953176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.953176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.953176 (E_RNA) where: Base-Base interactions energy: -58.887 where: short stacking energy: -35.788 Base-Backbone interact. energy: 1.698 local terms energy: -86.764943 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -17.294 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: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -136.915599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.915599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.915599 (E_RNA) where: Base-Base interactions energy: -49.340 where: short stacking energy: -43.815 Base-Backbone interact. energy: -0.495 local terms energy: -87.080001 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -6.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -477.351599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.351599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.351599 (E_RNA) where: Base-Base interactions energy: -318.939 where: short stacking energy: -147.692 Base-Backbone interact. energy: -0.553 local terms energy: -157.859264 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -484.820346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.820346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.820346 (E_RNA) where: Base-Base interactions energy: -317.478 where: short stacking energy: -147.439 Base-Backbone interact. energy: -0.165 local terms energy: -167.177550 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -440.524138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.524138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.524138 (E_RNA) where: Base-Base interactions energy: -283.676 where: short stacking energy: -120.599 Base-Backbone interact. energy: -1.261 local terms energy: -155.586911 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -25.869 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: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -392.843190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.843190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.843190 (E_RNA) where: Base-Base interactions energy: -271.078 where: short stacking energy: -104.706 Base-Backbone interact. energy: -0.136 local terms energy: -121.629276 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -26.248 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: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -436.355126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.355126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.355126 (E_RNA) where: Base-Base interactions energy: -292.096 where: short stacking energy: -138.025 Base-Backbone interact. energy: -0.763 local terms energy: -143.496379 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -22.005 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: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -358.465926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.465926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.465926 (E_RNA) where: Base-Base interactions energy: -240.364 where: short stacking energy: -95.127 Base-Backbone interact. energy: -1.594 local terms energy: -116.507760 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -27.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -235.729977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.729977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.729977 (E_RNA) where: Base-Base interactions energy: -134.584 where: short stacking energy: -80.161 Base-Backbone interact. energy: -0.504 local terms energy: -100.641318 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -228.062135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.062135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.062135 (E_RNA) where: Base-Base interactions energy: -128.955 where: short stacking energy: -74.325 Base-Backbone interact. energy: -0.165 local terms energy: -98.942790 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -9.496 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: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -169.531493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.531493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.531493 (E_RNA) where: Base-Base interactions energy: -69.232 where: short stacking energy: -60.993 Base-Backbone interact. energy: -0.084 local terms energy: -100.215233 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -16.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -187.811621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.811621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.811621 (E_RNA) where: Base-Base interactions energy: -104.420 where: short stacking energy: -60.910 Base-Backbone interact. energy: -0.513 local terms energy: -82.879133 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -9.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -475.239857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.239857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.239857 (E_RNA) where: Base-Base interactions energy: -318.437 where: short stacking energy: -138.821 Base-Backbone interact. energy: -0.170 local terms energy: -156.632897 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -22.650 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: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -467.465667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.465667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.465667 (E_RNA) where: Base-Base interactions energy: -315.097 where: short stacking energy: -147.764 Base-Backbone interact. energy: 0.221 local terms energy: -152.590447 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -44.822 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: 285 Temperature: 1.000000 Total energy: -442.273994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.273994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.273994 (E_RNA) where: Base-Base interactions energy: -290.141 where: short stacking energy: -135.866 Base-Backbone interact. energy: -0.585 local terms energy: -151.548775 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -43.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -450.802930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.802930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.802930 (E_RNA) where: Base-Base interactions energy: -301.659 where: short stacking energy: -137.763 Base-Backbone interact. energy: -0.168 local terms energy: -148.975803 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -397.258982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.258982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.258982 (E_RNA) where: Base-Base interactions energy: -264.604 where: short stacking energy: -114.885 Base-Backbone interact. energy: 2.684 local terms energy: -135.339358 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -374.791747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.791747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.791747 (E_RNA) where: Base-Base interactions energy: -242.695 where: short stacking energy: -103.826 Base-Backbone interact. energy: -1.802 local terms energy: -130.295589 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -26.617 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: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -214.203585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.203585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.203585 (E_RNA) where: Base-Base interactions energy: -103.247 where: short stacking energy: -62.562 Base-Backbone interact. energy: -2.260 local terms energy: -108.696221 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -16.200 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: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -213.531684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.531684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.531684 (E_RNA) where: Base-Base interactions energy: -118.796 where: short stacking energy: -63.419 Base-Backbone interact. energy: 0.079 local terms energy: -94.814992 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -6.932 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: 285 Temperature: 1.300000 Total energy: -152.739961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.739961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.739961 (E_RNA) where: Base-Base interactions energy: -63.506 where: short stacking energy: -44.499 Base-Backbone interact. energy: -0.394 local terms energy: -88.839953 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -15.724 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: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -171.828834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.828834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.828834 (E_RNA) where: Base-Base interactions energy: -84.156 where: short stacking energy: -50.721 Base-Backbone interact. energy: 1.109 local terms energy: -88.781175 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -2.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -486.241108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.241108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.241108 (E_RNA) where: Base-Base interactions energy: -324.119 where: short stacking energy: -143.556 Base-Backbone interact. energy: -0.006 local terms energy: -162.115809 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -457.755972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.755972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.755972 (E_RNA) where: Base-Base interactions energy: -305.357 where: short stacking energy: -131.604 Base-Backbone interact. energy: -0.637 local terms energy: -151.762527 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -458.758612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.758612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.758612 (E_RNA) where: Base-Base interactions energy: -307.588 where: short stacking energy: -140.198 Base-Backbone interact. energy: -0.018 local terms energy: -151.152660 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -38.206 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: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -436.468181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.468181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.468181 (E_RNA) where: Base-Base interactions energy: -294.028 where: short stacking energy: -130.958 Base-Backbone interact. energy: 0.238 local terms energy: -142.678807 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -391.297254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.297254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.297254 (E_RNA) where: Base-Base interactions energy: -255.642 where: short stacking energy: -118.812 Base-Backbone interact. energy: -0.118 local terms energy: -135.537124 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -368.896795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.896795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.896795 (E_RNA) where: Base-Base interactions energy: -256.536 where: short stacking energy: -107.485 Base-Backbone interact. energy: 2.688 local terms energy: -115.048959 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -29.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -216.116666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.116666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.116666 (E_RNA) where: Base-Base interactions energy: -103.418 where: short stacking energy: -47.109 Base-Backbone interact. energy: 0.382 local terms energy: -113.080401 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -9.331 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: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -218.814150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.814150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.814150 (E_RNA) where: Base-Base interactions energy: -123.956 where: short stacking energy: -68.098 Base-Backbone interact. energy: -2.202 local terms energy: -92.656401 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -9.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -137.186908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.186908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.186908 (E_RNA) where: Base-Base interactions energy: -51.015 where: short stacking energy: -44.260 Base-Backbone interact. energy: -0.658 local terms energy: -85.514570 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -2.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -143.971561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.971561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.971561 (E_RNA) where: Base-Base interactions energy: -49.958 where: short stacking energy: -31.641 Base-Backbone interact. energy: -0.788 local terms energy: -93.225483 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: 3.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -491.246326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.246326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.246326 (E_RNA) where: Base-Base interactions energy: -329.100 where: short stacking energy: -152.555 Base-Backbone interact. energy: -0.046 local terms energy: -162.099679 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -466.280418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.280418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.280418 (E_RNA) where: Base-Base interactions energy: -321.145 where: short stacking energy: -145.388 Base-Backbone interact. energy: -0.130 local terms energy: -145.005846 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -39.122 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: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -479.289573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.289573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.289573 (E_RNA) where: Base-Base interactions energy: -324.447 where: short stacking energy: -144.305 Base-Backbone interact. energy: -0.302 local terms energy: -154.540571 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -47.739 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: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -432.217017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.217017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.217017 (E_RNA) where: Base-Base interactions energy: -277.412 where: short stacking energy: -118.374 Base-Backbone interact. energy: -0.224 local terms energy: -154.580779 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -385.561545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.561545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.561545 (E_RNA) where: Base-Base interactions energy: -268.505 where: short stacking energy: -118.671 Base-Backbone interact. energy: 1.044 local terms energy: -118.100915 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -372.069852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.069852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.069852 (E_RNA) where: Base-Base interactions energy: -247.228 where: short stacking energy: -103.154 Base-Backbone interact. energy: 0.591 local terms energy: -125.432955 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -24.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -206.361228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.361228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.361228 (E_RNA) where: Base-Base interactions energy: -114.251 where: short stacking energy: -75.095 Base-Backbone interact. energy: -0.115 local terms energy: -91.995571 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -9.116 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: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -255.380005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.380005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.380005 (E_RNA) where: Base-Base interactions energy: -145.787 where: short stacking energy: -69.246 Base-Backbone interact. energy: -0.557 local terms energy: -109.036696 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -12.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -136.155978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.155978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.155978 (E_RNA) where: Base-Base interactions energy: -51.556 where: short stacking energy: -48.386 Base-Backbone interact. energy: -0.405 local terms energy: -84.194807 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -5.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -143.841082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.841082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.841082 (E_RNA) where: Base-Base interactions energy: -52.502 where: short stacking energy: -29.490 Base-Backbone interact. energy: 2.867 local terms energy: -94.206067 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: 0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -493.682775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.682775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.682775 (E_RNA) where: Base-Base interactions energy: -330.984 where: short stacking energy: -159.447 Base-Backbone interact. energy: -0.007 local terms energy: -162.692580 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -456.748975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.748975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.748975 (E_RNA) where: Base-Base interactions energy: -306.177 where: short stacking energy: -139.605 Base-Backbone interact. energy: -1.601 local terms energy: -148.970897 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -19.203 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: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -475.667672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.667672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.667672 (E_RNA) where: Base-Base interactions energy: -322.654 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.423 local terms energy: -152.590718 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -21.129 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: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -433.419143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.419143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.419143 (E_RNA) where: Base-Base interactions energy: -286.535 where: short stacking energy: -123.841 Base-Backbone interact. energy: -1.744 local terms energy: -145.140167 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -387.574864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.574864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.574864 (E_RNA) where: Base-Base interactions energy: -254.052 where: short stacking energy: -116.194 Base-Backbone interact. energy: -0.277 local terms energy: -133.246469 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -356.939196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.939196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.939196 (E_RNA) where: Base-Base interactions energy: -239.953 where: short stacking energy: -103.233 Base-Backbone interact. energy: 0.196 local terms energy: -117.181493 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -18.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -229.253993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.253993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.253993 (E_RNA) where: Base-Base interactions energy: -123.226 where: short stacking energy: -72.930 Base-Backbone interact. energy: 0.751 local terms energy: -106.778264 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -13.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -183.342580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.342580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.342580 (E_RNA) where: Base-Base interactions energy: -91.415 where: short stacking energy: -58.251 Base-Backbone interact. energy: -0.107 local terms energy: -91.820801 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -1.649 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: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -139.807591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.807591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.807591 (E_RNA) where: Base-Base interactions energy: -62.261 where: short stacking energy: -51.577 Base-Backbone interact. energy: -0.798 local terms energy: -76.748791 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -1.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -145.510805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.510805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.510805 (E_RNA) where: Base-Base interactions energy: -61.844 where: short stacking energy: -36.335 Base-Backbone interact. energy: -0.224 local terms energy: -83.442722 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -490.749282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.749282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.749282 (E_RNA) where: Base-Base interactions energy: -328.683 where: short stacking energy: -157.762 Base-Backbone interact. energy: -0.408 local terms energy: -161.658792 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -46.415 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: 289 Temperature: 0.950000 Total energy: -458.446055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.446055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.446055 (E_RNA) where: Base-Base interactions energy: -301.614 where: short stacking energy: -143.694 Base-Backbone interact. energy: -0.002 local terms energy: -156.829888 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -43.575 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: 289 Temperature: 1.000000 Total energy: -443.308820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.308820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.308820 (E_RNA) where: Base-Base interactions energy: -300.228 where: short stacking energy: -128.878 Base-Backbone interact. energy: -0.006 local terms energy: -143.074604 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -416.375922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.375922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.375922 (E_RNA) where: Base-Base interactions energy: -272.171 where: short stacking energy: -124.505 Base-Backbone interact. energy: -0.101 local terms energy: -144.104408 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -38.011 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: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -396.606932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.606932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.606932 (E_RNA) where: Base-Base interactions energy: -254.506 where: short stacking energy: -120.344 Base-Backbone interact. energy: 1.740 local terms energy: -143.841200 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -19.248 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: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -367.867369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.867369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.867369 (E_RNA) where: Base-Base interactions energy: -242.098 where: short stacking energy: -112.937 Base-Backbone interact. energy: -0.080 local terms energy: -125.689328 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -221.117764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.117764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.117764 (E_RNA) where: Base-Base interactions energy: -124.264 where: short stacking energy: -62.648 Base-Backbone interact. energy: 0.183 local terms energy: -97.036783 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -10.561 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: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -164.213974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.213974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.213974 (E_RNA) where: Base-Base interactions energy: -83.196 where: short stacking energy: -44.275 Base-Backbone interact. energy: 0.810 local terms energy: -81.827710 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -140.395185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.395185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.395185 (E_RNA) where: Base-Base interactions energy: -52.651 where: short stacking energy: -30.869 Base-Backbone interact. energy: 0.688 local terms energy: -88.431782 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: 3.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -140.861975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.861975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.861975 (E_RNA) where: Base-Base interactions energy: -71.194 where: short stacking energy: -50.134 Base-Backbone interact. energy: -0.636 local terms energy: -69.032103 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -7.300 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: 290 Temperature: 0.900000 Total energy: -477.391639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.391639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.391639 (E_RNA) where: Base-Base interactions energy: -315.777 where: short stacking energy: -151.225 Base-Backbone interact. energy: -0.014 local terms energy: -161.600473 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -477.348982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.348982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.348982 (E_RNA) where: Base-Base interactions energy: -318.313 where: short stacking energy: -148.243 Base-Backbone interact. energy: -0.302 local terms energy: -158.734377 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -24.712 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: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -462.779659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.779659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.779659 (E_RNA) where: Base-Base interactions energy: -305.768 where: short stacking energy: -141.418 Base-Backbone interact. energy: -0.005 local terms energy: -157.006905 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -414.130580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.130580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.130580 (E_RNA) where: Base-Base interactions energy: -273.709 where: short stacking energy: -130.351 Base-Backbone interact. energy: -0.025 local terms energy: -140.396800 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -19.790 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: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -396.394705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.394705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.394705 (E_RNA) where: Base-Base interactions energy: -260.901 where: short stacking energy: -126.867 Base-Backbone interact. energy: -0.040 local terms energy: -135.453038 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -38.934 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: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -367.670932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.670932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.670932 (E_RNA) where: Base-Base interactions energy: -235.582 where: short stacking energy: -107.381 Base-Backbone interact. energy: 0.175 local terms energy: -132.264259 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -233.100431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.100431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.100431 (E_RNA) where: Base-Base interactions energy: -126.224 where: short stacking energy: -71.868 Base-Backbone interact. energy: 3.112 local terms energy: -109.988388 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -146.676813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.676813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.676813 (E_RNA) where: Base-Base interactions energy: -47.225 where: short stacking energy: -36.950 Base-Backbone interact. energy: -0.368 local terms energy: -99.084115 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -4.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -138.975560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.975560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.975560 (E_RNA) where: Base-Base interactions energy: -55.479 where: short stacking energy: -36.719 Base-Backbone interact. energy: -0.573 local terms energy: -82.922861 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -2.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -137.451326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.451326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.451326 (E_RNA) where: Base-Base interactions energy: -45.236 where: short stacking energy: -39.700 Base-Backbone interact. energy: 0.453 local terms energy: -92.667970 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -7.322 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: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -476.767031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.767031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.767031 (E_RNA) where: Base-Base interactions energy: -317.983 where: short stacking energy: -145.068 Base-Backbone interact. energy: -1.636 local terms energy: -157.148496 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -44.968 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: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -471.814859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.814859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.814859 (E_RNA) where: Base-Base interactions energy: -324.210 where: short stacking energy: -139.242 Base-Backbone interact. energy: 0.409 local terms energy: -148.014087 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -453.867287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.867287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.867287 (E_RNA) where: Base-Base interactions energy: -311.794 where: short stacking energy: -142.816 Base-Backbone interact. energy: -0.111 local terms energy: -141.961444 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -42.773 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: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -439.590829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.590829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.590829 (E_RNA) where: Base-Base interactions energy: -291.695 where: short stacking energy: -126.354 Base-Backbone interact. energy: -0.349 local terms energy: -147.546153 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -386.230638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.230638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.230638 (E_RNA) where: Base-Base interactions energy: -255.141 where: short stacking energy: -122.083 Base-Backbone interact. energy: -0.060 local terms energy: -131.029515 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -370.011386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.011386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.011386 (E_RNA) where: Base-Base interactions energy: -235.562 where: short stacking energy: -98.625 Base-Backbone interact. energy: -1.463 local terms energy: -132.987034 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -33.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -231.969397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.969397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.969397 (E_RNA) where: Base-Base interactions energy: -127.902 where: short stacking energy: -71.225 Base-Backbone interact. energy: -0.958 local terms energy: -103.109667 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -9.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -171.653874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.653874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.653874 (E_RNA) where: Base-Base interactions energy: -90.073 where: short stacking energy: -43.727 Base-Backbone interact. energy: -0.934 local terms energy: -80.646473 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -3.234 tors. eta vs tors. theta energy: -4.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -152.423323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.423323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.423323 (E_RNA) where: Base-Base interactions energy: -50.523 where: short stacking energy: -45.452 Base-Backbone interact. energy: -0.404 local terms energy: -101.495730 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -5.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -128.605946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.605946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.605946 (E_RNA) where: Base-Base interactions energy: -57.433 where: short stacking energy: -45.240 Base-Backbone interact. energy: 0.148 local terms energy: -71.320684 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: 3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -474.801446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.801446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.801446 (E_RNA) where: Base-Base interactions energy: -323.994 where: short stacking energy: -132.602 Base-Backbone interact. energy: -0.209 local terms energy: -150.597952 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -482.939026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.939026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.939026 (E_RNA) where: Base-Base interactions energy: -325.420 where: short stacking energy: -158.791 Base-Backbone interact. energy: 1.199 local terms energy: -158.718183 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -51.081 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: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -453.834913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.834913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.834913 (E_RNA) where: Base-Base interactions energy: -299.580 where: short stacking energy: -130.110 Base-Backbone interact. energy: -0.094 local terms energy: -154.160811 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -459.063941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.063941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.063941 (E_RNA) where: Base-Base interactions energy: -307.397 where: short stacking energy: -143.329 Base-Backbone interact. energy: -0.126 local terms energy: -151.541278 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -391.051494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.051494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.051494 (E_RNA) where: Base-Base interactions energy: -254.622 where: short stacking energy: -107.883 Base-Backbone interact. energy: -0.663 local terms energy: -135.766317 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -28.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -342.627487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.627487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.627487 (E_RNA) where: Base-Base interactions energy: -231.097 where: short stacking energy: -102.618 Base-Backbone interact. energy: -0.121 local terms energy: -111.409328 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -26.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -291.032736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.032736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.032736 (E_RNA) where: Base-Base interactions energy: -187.129 where: short stacking energy: -91.783 Base-Backbone interact. energy: 3.191 local terms energy: -107.095151 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -19.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -186.567297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.567297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.567297 (E_RNA) where: Base-Base interactions energy: -80.414 where: short stacking energy: -58.178 Base-Backbone interact. energy: 0.121 local terms energy: -106.275074 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -8.023 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: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -149.512094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.512094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.512094 (E_RNA) where: Base-Base interactions energy: -70.570 where: short stacking energy: -32.558 Base-Backbone interact. energy: 3.400 local terms energy: -82.341658 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -0.169 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: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -140.254426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.254426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.254426 (E_RNA) where: Base-Base interactions energy: -52.905 where: short stacking energy: -46.126 Base-Backbone interact. energy: -0.326 local terms energy: -87.023697 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: 1.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -487.056860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.056860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.056860 (E_RNA) where: Base-Base interactions energy: -336.802 where: short stacking energy: -137.445 Base-Backbone interact. energy: 1.217 local terms energy: -151.471268 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -472.085149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.085149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.085149 (E_RNA) where: Base-Base interactions energy: -318.949 where: short stacking energy: -151.809 Base-Backbone interact. energy: -0.066 local terms energy: -153.069637 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -446.857479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.857479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.857479 (E_RNA) where: Base-Base interactions energy: -302.475 where: short stacking energy: -132.593 Base-Backbone interact. energy: 1.476 local terms energy: -145.858298 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -39.424 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: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -456.995232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.995232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.995232 (E_RNA) where: Base-Base interactions energy: -314.009 where: short stacking energy: -145.998 Base-Backbone interact. energy: -0.003 local terms energy: -142.982865 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -45.527 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: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -395.771658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.771658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.771658 (E_RNA) where: Base-Base interactions energy: -272.954 where: short stacking energy: -123.146 Base-Backbone interact. energy: 1.183 local terms energy: -124.001109 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -322.681717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.681717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.681717 (E_RNA) where: Base-Base interactions energy: -212.067 where: short stacking energy: -92.044 Base-Backbone interact. energy: 0.749 local terms energy: -111.363214 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -20.445 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: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -324.332150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.332150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.332150 (E_RNA) where: Base-Base interactions energy: -200.363 where: short stacking energy: -108.291 Base-Backbone interact. energy: 0.027 local terms energy: -123.996231 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -161.298501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.298501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.298501 (E_RNA) where: Base-Base interactions energy: -58.024 where: short stacking energy: -51.482 Base-Backbone interact. energy: -0.431 local terms energy: -102.843109 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -7.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -147.692354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.692354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.692354 (E_RNA) where: Base-Base interactions energy: -61.038 where: short stacking energy: -51.022 Base-Backbone interact. energy: -0.244 local terms energy: -86.410561 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -6.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -136.513668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.513668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.513668 (E_RNA) where: Base-Base interactions energy: -49.020 where: short stacking energy: -50.134 Base-Backbone interact. energy: -0.606 local terms energy: -86.888052 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -14.542 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: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -480.349275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.349275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.349275 (E_RNA) where: Base-Base interactions energy: -326.945 where: short stacking energy: -136.850 Base-Backbone interact. energy: -0.943 local terms energy: -152.461050 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -469.834841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.834841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.834841 (E_RNA) where: Base-Base interactions energy: -312.763 where: short stacking energy: -141.267 Base-Backbone interact. energy: -0.583 local terms energy: -156.488633 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -41.186 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: 294 Temperature: 1.000000 Total energy: -457.978825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.978825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.978825 (E_RNA) where: Base-Base interactions energy: -317.818 where: short stacking energy: -144.416 Base-Backbone interact. energy: -0.064 local terms energy: -140.096245 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -44.293 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: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -434.332923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.332923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.332923 (E_RNA) where: Base-Base interactions energy: -289.990 where: short stacking energy: -131.843 Base-Backbone interact. energy: -0.676 local terms energy: -143.666851 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -40.792 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: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -352.712648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.712648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.712648 (E_RNA) where: Base-Base interactions energy: -229.744 where: short stacking energy: -114.554 Base-Backbone interact. energy: -0.622 local terms energy: -122.346869 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -28.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -409.406366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.406366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.406366 (E_RNA) where: Base-Base interactions energy: -280.659 where: short stacking energy: -125.339 Base-Backbone interact. energy: -1.616 local terms energy: -127.130970 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -323.589996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.589996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.589996 (E_RNA) where: Base-Base interactions energy: -195.217 where: short stacking energy: -102.261 Base-Backbone interact. energy: -0.006 local terms energy: -128.366710 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -35.561 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: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -151.480541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.480541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.480541 (E_RNA) where: Base-Base interactions energy: -57.706 where: short stacking energy: -51.017 Base-Backbone interact. energy: 0.533 local terms energy: -94.308045 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -11.153 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: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -131.560073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.560073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.560073 (E_RNA) where: Base-Base interactions energy: -47.079 where: short stacking energy: -44.483 Base-Backbone interact. energy: -0.402 local terms energy: -84.078486 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: 0.492 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: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -133.962533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.962533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.962533 (E_RNA) where: Base-Base interactions energy: -47.647 where: short stacking energy: -47.203 Base-Backbone interact. energy: -0.797 local terms energy: -85.517950 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -6.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -493.177669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.177669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.177669 (E_RNA) where: Base-Base interactions energy: -340.163 where: short stacking energy: -142.516 Base-Backbone interact. energy: 0.610 local terms energy: -153.624936 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -467.608966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.608966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.608966 (E_RNA) where: Base-Base interactions energy: -320.696 where: short stacking energy: -143.064 Base-Backbone interact. energy: -0.126 local terms energy: -146.786185 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -41.171 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: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -468.063876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.063876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.063876 (E_RNA) where: Base-Base interactions energy: -318.310 where: short stacking energy: -154.390 Base-Backbone interact. energy: -0.019 local terms energy: -149.735786 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -407.072529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.072529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.072529 (E_RNA) where: Base-Base interactions energy: -271.008 where: short stacking energy: -132.356 Base-Backbone interact. energy: -0.687 local terms energy: -135.376647 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -17.650 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: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -421.277632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.277632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.277632 (E_RNA) where: Base-Base interactions energy: -281.463 where: short stacking energy: -128.759 Base-Backbone interact. energy: -0.617 local terms energy: -139.197723 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -337.747265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.747265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.747265 (E_RNA) where: Base-Base interactions energy: -218.618 where: short stacking energy: -110.218 Base-Backbone interact. energy: 0.459 local terms energy: -119.587699 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -29.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -381.036767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.036767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.036767 (E_RNA) where: Base-Base interactions energy: -250.693 where: short stacking energy: -96.582 Base-Backbone interact. energy: 0.126 local terms energy: -130.470449 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -30.151 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: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -154.492868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.492868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.492868 (E_RNA) where: Base-Base interactions energy: -61.050 where: short stacking energy: -48.355 Base-Backbone interact. energy: -0.324 local terms energy: -93.118392 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: -7.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -135.056873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.056873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.056873 (E_RNA) where: Base-Base interactions energy: -45.409 where: short stacking energy: -41.856 Base-Backbone interact. energy: -0.446 local terms energy: -89.201198 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -128.979523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.979523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.979523 (E_RNA) where: Base-Base interactions energy: -45.470 where: short stacking energy: -45.058 Base-Backbone interact. energy: -0.411 local terms energy: -83.098314 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: 2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -497.959980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.959980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.959980 (E_RNA) where: Base-Base interactions energy: -337.691 where: short stacking energy: -143.818 Base-Backbone interact. energy: -0.295 local terms energy: -159.974819 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -480.099035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.099035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.099035 (E_RNA) where: Base-Base interactions energy: -335.943 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.093 local terms energy: -144.062793 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -47.605 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: 296 Temperature: 1.000000 Total energy: -450.043133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.043133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.043133 (E_RNA) where: Base-Base interactions energy: -304.480 where: short stacking energy: -130.566 Base-Backbone interact. energy: -0.084 local terms energy: -145.479092 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -19.528 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: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -410.695078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.695078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.695078 (E_RNA) where: Base-Base interactions energy: -278.784 where: short stacking energy: -109.181 Base-Backbone interact. energy: 1.803 local terms energy: -133.713614 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -29.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -414.210649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.210649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.210649 (E_RNA) where: Base-Base interactions energy: -272.325 where: short stacking energy: -126.807 Base-Backbone interact. energy: -0.196 local terms energy: -141.689614 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -311.890808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.890808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.890808 (E_RNA) where: Base-Base interactions energy: -206.064 where: short stacking energy: -94.833 Base-Backbone interact. energy: 1.513 local terms energy: -107.340290 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -25.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -363.497431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.497431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.497431 (E_RNA) where: Base-Base interactions energy: -256.026 where: short stacking energy: -113.993 Base-Backbone interact. energy: 0.330 local terms energy: -107.801358 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -163.672298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.672298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.672298 (E_RNA) where: Base-Base interactions energy: -67.795 where: short stacking energy: -52.438 Base-Backbone interact. energy: 2.742 local terms energy: -98.618736 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -12.540 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: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -168.745902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.745902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.745902 (E_RNA) where: Base-Base interactions energy: -78.233 where: short stacking energy: -40.500 Base-Backbone interact. energy: -0.740 local terms energy: -89.772655 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -4.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -128.141000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.141000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.141000 (E_RNA) where: Base-Base interactions energy: -48.230 where: short stacking energy: -41.407 Base-Backbone interact. energy: -0.404 local terms energy: -79.507274 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -13.398 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: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -496.428410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.428410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.428410 (E_RNA) where: Base-Base interactions energy: -344.152 where: short stacking energy: -143.997 Base-Backbone interact. energy: -1.593 local terms energy: -150.683604 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -475.112563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.112563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.112563 (E_RNA) where: Base-Base interactions energy: -322.514 where: short stacking energy: -143.921 Base-Backbone interact. energy: -0.029 local terms energy: -152.570152 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -21.005 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: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -470.553531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.553531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.553531 (E_RNA) where: Base-Base interactions energy: -316.374 where: short stacking energy: -148.944 Base-Backbone interact. energy: -0.016 local terms energy: -154.163569 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -449.981296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.981296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.981296 (E_RNA) where: Base-Base interactions energy: -304.568 where: short stacking energy: -123.972 Base-Backbone interact. energy: 1.540 local terms energy: -146.953233 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -402.594610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.594610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.594610 (E_RNA) where: Base-Base interactions energy: -278.557 where: short stacking energy: -113.254 Base-Backbone interact. energy: -1.301 local terms energy: -122.736670 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -31.102 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: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -382.851885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.851885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.851885 (E_RNA) where: Base-Base interactions energy: -255.547 where: short stacking energy: -110.240 Base-Backbone interact. energy: -0.489 local terms energy: -126.815825 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -27.796 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: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -335.064602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.064602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.064602 (E_RNA) where: Base-Base interactions energy: -223.607 where: short stacking energy: -102.427 Base-Backbone interact. energy: -0.143 local terms energy: -111.314614 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -171.700294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.700294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.700294 (E_RNA) where: Base-Base interactions energy: -79.047 where: short stacking energy: -53.660 Base-Backbone interact. energy: -0.497 local terms energy: -92.156421 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -7.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -169.984487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.984487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.984487 (E_RNA) where: Base-Base interactions energy: -95.669 where: short stacking energy: -40.498 Base-Backbone interact. energy: -1.150 local terms energy: -73.165230 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: 5.760 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: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -156.246677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.246677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.246677 (E_RNA) where: Base-Base interactions energy: -68.865 where: short stacking energy: -44.321 Base-Backbone interact. energy: -0.453 local terms energy: -86.928420 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -1.145 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: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -487.843260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.843260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.843260 (E_RNA) where: Base-Base interactions energy: -333.381 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.165 local terms energy: -154.297263 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -20.969 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: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -479.380358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.380358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.380358 (E_RNA) where: Base-Base interactions energy: -335.728 where: short stacking energy: -139.488 Base-Backbone interact. energy: -0.276 local terms energy: -143.376592 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -451.351590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.351590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.351590 (E_RNA) where: Base-Base interactions energy: -290.478 where: short stacking energy: -130.470 Base-Backbone interact. energy: -0.587 local terms energy: -160.286219 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -453.181068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.181068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.181068 (E_RNA) where: Base-Base interactions energy: -300.333 where: short stacking energy: -148.851 Base-Backbone interact. energy: -0.732 local terms energy: -152.116480 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -425.541780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.541780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.541780 (E_RNA) where: Base-Base interactions energy: -287.210 where: short stacking energy: -121.170 Base-Backbone interact. energy: 1.208 local terms energy: -139.539207 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -33.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -376.280623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.280623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.280623 (E_RNA) where: Base-Base interactions energy: -240.457 where: short stacking energy: -99.984 Base-Backbone interact. energy: 0.482 local terms energy: -136.305174 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -29.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -317.304281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.304281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.304281 (E_RNA) where: Base-Base interactions energy: -199.473 where: short stacking energy: -100.858 Base-Backbone interact. energy: -0.933 local terms energy: -116.898965 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -152.771841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.771841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.771841 (E_RNA) where: Base-Base interactions energy: -59.502 where: short stacking energy: -59.305 Base-Backbone interact. energy: 0.202 local terms energy: -93.471436 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -3.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -174.232900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.232900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.232900 (E_RNA) where: Base-Base interactions energy: -92.403 where: short stacking energy: -47.861 Base-Backbone interact. energy: -0.305 local terms energy: -81.524295 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: 0.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -151.849281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.849281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.849281 (E_RNA) where: Base-Base interactions energy: -67.043 where: short stacking energy: -32.172 Base-Backbone interact. energy: -0.837 local terms energy: -83.969621 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: 5.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -484.431289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.431289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.431289 (E_RNA) where: Base-Base interactions energy: -326.667 where: short stacking energy: -142.865 Base-Backbone interact. energy: -0.987 local terms energy: -156.777336 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -471.145323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.145323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.145323 (E_RNA) where: Base-Base interactions energy: -320.269 where: short stacking energy: -139.029 Base-Backbone interact. energy: 0.081 local terms energy: -150.957041 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -42.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -469.851253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.851253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.851253 (E_RNA) where: Base-Base interactions energy: -317.543 where: short stacking energy: -143.731 Base-Backbone interact. energy: 0.715 local terms energy: -153.022905 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -23.400 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: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -448.127631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.127631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.127631 (E_RNA) where: Base-Base interactions energy: -312.959 where: short stacking energy: -136.373 Base-Backbone interact. energy: 1.302 local terms energy: -136.470921 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -445.241831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.241831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.241831 (E_RNA) where: Base-Base interactions energy: -300.143 where: short stacking energy: -145.724 Base-Backbone interact. energy: -0.164 local terms energy: -144.934537 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -24.610 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: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -375.980910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.980910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.980910 (E_RNA) where: Base-Base interactions energy: -252.016 where: short stacking energy: -111.876 Base-Backbone interact. energy: 0.094 local terms energy: -124.058788 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -25.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -333.997507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.997507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.997507 (E_RNA) where: Base-Base interactions energy: -206.495 where: short stacking energy: -90.346 Base-Backbone interact. energy: -0.116 local terms energy: -127.385908 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -166.067384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.067384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.067384 (E_RNA) where: Base-Base interactions energy: -59.375 where: short stacking energy: -35.215 Base-Backbone interact. energy: -0.502 local terms energy: -106.190365 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -3.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -143.455791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.455791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.455791 (E_RNA) where: Base-Base interactions energy: -57.819 where: short stacking energy: -42.285 Base-Backbone interact. energy: -1.209 local terms energy: -84.428253 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -15.539 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: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -149.064712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.064712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.064712 (E_RNA) where: Base-Base interactions energy: -62.539 where: short stacking energy: -37.864 Base-Backbone interact. energy: -0.067 local terms energy: -86.459287 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -14.505 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: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -476.615321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.615321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.615321 (E_RNA) where: Base-Base interactions energy: -321.609 where: short stacking energy: -139.755 Base-Backbone interact. energy: -0.841 local terms energy: -154.165328 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -43.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -478.093521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.093521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.093521 (E_RNA) where: Base-Base interactions energy: -314.652 where: short stacking energy: -140.419 Base-Backbone interact. energy: -0.885 local terms energy: -162.556025 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -21.546 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: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -456.135438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.135438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.135438 (E_RNA) where: Base-Base interactions energy: -311.322 where: short stacking energy: -135.160 Base-Backbone interact. energy: -0.082 local terms energy: -144.731121 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -21.962 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: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -458.905881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.905881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.905881 (E_RNA) where: Base-Base interactions energy: -314.014 where: short stacking energy: -133.929 Base-Backbone interact. energy: -0.130 local terms energy: -144.761531 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -450.742874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.742874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.742874 (E_RNA) where: Base-Base interactions energy: -301.822 where: short stacking energy: -133.439 Base-Backbone interact. energy: -0.747 local terms energy: -148.173631 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -17.354 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: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -354.181246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.181246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.181246 (E_RNA) where: Base-Base interactions energy: -223.116 where: short stacking energy: -92.008 Base-Backbone interact. energy: -0.424 local terms energy: -130.641012 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -30.333 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: 300 Temperature: 1.200000 Total energy: -316.338109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.338109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.338109 (E_RNA) where: Base-Base interactions energy: -209.082 where: short stacking energy: -86.316 Base-Backbone interact. energy: 0.008 local terms energy: -107.264078 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -140.796348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.796348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.796348 (E_RNA) where: Base-Base interactions energy: -53.005 where: short stacking energy: -43.257 Base-Backbone interact. energy: -0.161 local terms energy: -87.630428 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -0.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -164.107399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.107399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.107399 (E_RNA) where: Base-Base interactions energy: -81.234 where: short stacking energy: -47.400 Base-Backbone interact. energy: -0.342 local terms energy: -82.531359 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -4.887 tors. eta vs tors. theta energy: 3.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -136.883538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.883538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.883538 (E_RNA) where: Base-Base interactions energy: -47.559 where: short stacking energy: -39.885 Base-Backbone interact. energy: 2.286 local terms energy: -91.610759 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: 2.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -489.133402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.133402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.133402 (E_RNA) where: Base-Base interactions energy: -333.311 where: short stacking energy: -153.293 Base-Backbone interact. energy: -0.462 local terms energy: -155.360721 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -465.697612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.697612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.697612 (E_RNA) where: Base-Base interactions energy: -311.531 where: short stacking energy: -145.617 Base-Backbone interact. energy: -0.305 local terms energy: -153.861495 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -460.507845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.507845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.507845 (E_RNA) where: Base-Base interactions energy: -311.865 where: short stacking energy: -140.519 Base-Backbone interact. energy: -0.013 local terms energy: -148.629544 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -468.431201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.431201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.431201 (E_RNA) where: Base-Base interactions energy: -321.525 where: short stacking energy: -140.363 Base-Backbone interact. energy: -0.349 local terms energy: -146.557431 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -17.827 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: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -438.529477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.529477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.529477 (E_RNA) where: Base-Base interactions energy: -299.307 where: short stacking energy: -128.687 Base-Backbone interact. energy: -0.018 local terms energy: -139.205000 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -372.788831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.788831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.788831 (E_RNA) where: Base-Base interactions energy: -235.181 where: short stacking energy: -116.309 Base-Backbone interact. energy: -0.708 local terms energy: -136.900716 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -373.100710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.100710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.100710 (E_RNA) where: Base-Base interactions energy: -250.800 where: short stacking energy: -110.568 Base-Backbone interact. energy: -0.152 local terms energy: -122.148991 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -198.988840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.988840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.988840 (E_RNA) where: Base-Base interactions energy: -106.121 where: short stacking energy: -55.825 Base-Backbone interact. energy: 0.624 local terms energy: -93.492132 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -130.175337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.175337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.175337 (E_RNA) where: Base-Base interactions energy: -50.807 where: short stacking energy: -40.745 Base-Backbone interact. energy: -0.119 local terms energy: -79.249073 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -12.331 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: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -137.308034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.308034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.308034 (E_RNA) where: Base-Base interactions energy: -61.796 where: short stacking energy: -36.732 Base-Backbone interact. energy: -0.332 local terms energy: -75.179496 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: 5.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -481.027539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.027539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.027539 (E_RNA) where: Base-Base interactions energy: -328.492 where: short stacking energy: -140.810 Base-Backbone interact. energy: 0.307 local terms energy: -152.842542 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -473.285554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.285554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.285554 (E_RNA) where: Base-Base interactions energy: -312.384 where: short stacking energy: -149.021 Base-Backbone interact. energy: -1.230 local terms energy: -159.671760 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -23.099 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: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -460.812010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.812010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.812010 (E_RNA) where: Base-Base interactions energy: -319.870 where: short stacking energy: -123.328 Base-Backbone interact. energy: -0.250 local terms energy: -140.692010 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -18.453 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: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -443.503062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.503062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.503062 (E_RNA) where: Base-Base interactions energy: -302.802 where: short stacking energy: -133.642 Base-Backbone interact. energy: -0.019 local terms energy: -140.682450 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -429.563729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.563729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.563729 (E_RNA) where: Base-Base interactions energy: -290.020 where: short stacking energy: -124.083 Base-Backbone interact. energy: -0.483 local terms energy: -139.060656 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -27.736 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: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -366.509030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.509030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.509030 (E_RNA) where: Base-Base interactions energy: -241.054 where: short stacking energy: -116.519 Base-Backbone interact. energy: -1.351 local terms energy: -124.104250 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -31.165 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: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -370.915295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.915295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.915295 (E_RNA) where: Base-Base interactions energy: -250.753 where: short stacking energy: -116.385 Base-Backbone interact. energy: -0.122 local terms energy: -120.039844 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -31.295 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: 302 Temperature: 1.250000 Total energy: -225.397010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.397010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.397010 (E_RNA) where: Base-Base interactions energy: -136.581 where: short stacking energy: -72.843 Base-Backbone interact. energy: -0.198 local terms energy: -88.618153 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -6.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -131.503861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.503861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.503861 (E_RNA) where: Base-Base interactions energy: -60.784 where: short stacking energy: -51.589 Base-Backbone interact. energy: -0.194 local terms energy: -70.525282 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -3.053 tors. eta vs tors. theta energy: 0.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -131.637714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.637714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.637714 (E_RNA) where: Base-Base interactions energy: -51.967 where: short stacking energy: -35.173 Base-Backbone interact. energy: 2.545 local terms energy: -82.215336 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: 0.328 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: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -475.651913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.651913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.651913 (E_RNA) where: Base-Base interactions energy: -317.574 where: short stacking energy: -143.680 Base-Backbone interact. energy: -0.282 local terms energy: -157.796027 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -20.478 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: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -477.064761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.064761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.064761 (E_RNA) where: Base-Base interactions energy: -327.378 where: short stacking energy: -141.212 Base-Backbone interact. energy: -0.387 local terms energy: -149.299565 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -453.047574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.047574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.047574 (E_RNA) where: Base-Base interactions energy: -307.747 where: short stacking energy: -137.562 Base-Backbone interact. energy: -0.054 local terms energy: -145.246585 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -446.904921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.904921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.904921 (E_RNA) where: Base-Base interactions energy: -306.087 where: short stacking energy: -142.704 Base-Backbone interact. energy: -0.441 local terms energy: -140.376469 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -443.420256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.420256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.420256 (E_RNA) where: Base-Base interactions energy: -297.542 where: short stacking energy: -133.632 Base-Backbone interact. energy: -0.067 local terms energy: -145.812045 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -391.021234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.021234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.021234 (E_RNA) where: Base-Base interactions energy: -265.999 where: short stacking energy: -111.069 Base-Backbone interact. energy: -0.741 local terms energy: -124.281208 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -355.402035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.402035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.402035 (E_RNA) where: Base-Base interactions energy: -235.165 where: short stacking energy: -105.703 Base-Backbone interact. energy: 0.321 local terms energy: -120.557589 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -33.356 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: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -260.607690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.607690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.607690 (E_RNA) where: Base-Base interactions energy: -158.741 where: short stacking energy: -73.316 Base-Backbone interact. energy: -0.362 local terms energy: -101.504259 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -157.086987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.086987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.086987 (E_RNA) where: Base-Base interactions energy: -67.749 where: short stacking energy: -59.409 Base-Backbone interact. energy: -0.378 local terms energy: -88.959167 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -5.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -132.445166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.445166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.445166 (E_RNA) where: Base-Base interactions energy: -65.952 where: short stacking energy: -34.501 Base-Backbone interact. energy: -0.355 local terms energy: -66.138005 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -0.543 tors. eta vs tors. theta energy: 7.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -487.093198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.093198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.093198 (E_RNA) where: Base-Base interactions energy: -333.903 where: short stacking energy: -145.586 Base-Backbone interact. energy: -0.224 local terms energy: -152.965549 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -25.518 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: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -460.141299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.141299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.141299 (E_RNA) where: Base-Base interactions energy: -313.451 where: short stacking energy: -132.156 Base-Backbone interact. energy: -0.106 local terms energy: -146.583800 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -43.551 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: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -466.117634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.117634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.117634 (E_RNA) where: Base-Base interactions energy: -309.032 where: short stacking energy: -143.490 Base-Backbone interact. energy: -0.127 local terms energy: -156.958671 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -44.659 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: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -474.958743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.958743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.958743 (E_RNA) where: Base-Base interactions energy: -322.094 where: short stacking energy: -155.050 Base-Backbone interact. energy: -0.001 local terms energy: -152.863541 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -47.695 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: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -436.648987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.648987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.648987 (E_RNA) where: Base-Base interactions energy: -310.480 where: short stacking energy: -134.272 Base-Backbone interact. energy: -0.199 local terms energy: -125.970288 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -379.411826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.411826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.411826 (E_RNA) where: Base-Base interactions energy: -257.494 where: short stacking energy: -112.724 Base-Backbone interact. energy: -0.086 local terms energy: -121.832347 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -31.940 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: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -321.464855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.464855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.464855 (E_RNA) where: Base-Base interactions energy: -215.962 where: short stacking energy: -101.210 Base-Backbone interact. energy: -0.325 local terms energy: -105.177678 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -305.752390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.752390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.752390 (E_RNA) where: Base-Base interactions energy: -198.786 where: short stacking energy: -92.752 Base-Backbone interact. energy: -0.846 local terms energy: -106.119482 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -131.932208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.932208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.932208 (E_RNA) where: Base-Base interactions energy: -45.010 where: short stacking energy: -45.110 Base-Backbone interact. energy: -0.768 local terms energy: -86.154554 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: 1.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -136.584392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.584392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.584392 (E_RNA) where: Base-Base interactions energy: -46.145 where: short stacking energy: -31.098 Base-Backbone interact. energy: -0.589 local terms energy: -89.849788 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: 0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -489.979777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.979777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.979777 (E_RNA) where: Base-Base interactions energy: -342.400 where: short stacking energy: -143.155 Base-Backbone interact. energy: -0.465 local terms energy: -147.115214 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -468.621445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.621445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.621445 (E_RNA) where: Base-Base interactions energy: -310.232 where: short stacking energy: -139.986 Base-Backbone interact. energy: -1.101 local terms energy: -157.288922 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -43.967 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: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -455.294891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.294891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.294891 (E_RNA) where: Base-Base interactions energy: -308.189 where: short stacking energy: -147.697 Base-Backbone interact. energy: -0.012 local terms energy: -147.093299 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -43.514 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: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -446.811276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.811276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.811276 (E_RNA) where: Base-Base interactions energy: -305.689 where: short stacking energy: -133.732 Base-Backbone interact. energy: 1.034 local terms energy: -142.155781 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -22.454 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: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -442.383966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.383966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.383966 (E_RNA) where: Base-Base interactions energy: -299.209 where: short stacking energy: -136.081 Base-Backbone interact. energy: -0.003 local terms energy: -143.172476 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -380.527651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.527651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.527651 (E_RNA) where: Base-Base interactions energy: -249.279 where: short stacking energy: -107.351 Base-Backbone interact. energy: -0.260 local terms energy: -130.989437 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -354.989657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.989657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.989657 (E_RNA) where: Base-Base interactions energy: -234.616 where: short stacking energy: -108.495 Base-Backbone interact. energy: 0.429 local terms energy: -120.802404 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -27.114 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: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -283.517458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.517458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.517458 (E_RNA) where: Base-Base interactions energy: -179.535 where: short stacking energy: -76.048 Base-Backbone interact. energy: -0.461 local terms energy: -103.521408 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -196.174423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.174423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.174423 (E_RNA) where: Base-Base interactions energy: -115.653 where: short stacking energy: -58.237 Base-Backbone interact. energy: -0.010 local terms energy: -80.511357 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -5.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -181.653473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.653473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.653473 (E_RNA) where: Base-Base interactions energy: -88.589 where: short stacking energy: -37.264 Base-Backbone interact. energy: -0.186 local terms energy: -92.878183 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -0.617 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: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -473.466158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.466158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.466158 (E_RNA) where: Base-Base interactions energy: -327.309 where: short stacking energy: -151.171 Base-Backbone interact. energy: -0.892 local terms energy: -145.265430 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -480.483894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.483894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.483894 (E_RNA) where: Base-Base interactions energy: -340.817 where: short stacking energy: -140.676 Base-Backbone interact. energy: -0.003 local terms energy: -139.663966 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -39.330 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: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -469.349233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.349233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.349233 (E_RNA) where: Base-Base interactions energy: -304.967 where: short stacking energy: -140.751 Base-Backbone interact. energy: -0.119 local terms energy: -164.262701 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -22.562 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: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -448.547599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.547599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.547599 (E_RNA) where: Base-Base interactions energy: -307.597 where: short stacking energy: -147.172 Base-Backbone interact. energy: -0.002 local terms energy: -140.948472 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -436.935758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.935758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.935758 (E_RNA) where: Base-Base interactions energy: -301.382 where: short stacking energy: -129.676 Base-Backbone interact. energy: -0.170 local terms energy: -135.384221 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -365.823548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.823548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.823548 (E_RNA) where: Base-Base interactions energy: -239.087 where: short stacking energy: -104.334 Base-Backbone interact. energy: -0.271 local terms energy: -126.465929 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -29.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -334.865920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.865920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.865920 (E_RNA) where: Base-Base interactions energy: -215.864 where: short stacking energy: -91.472 Base-Backbone interact. energy: -1.015 local terms energy: -117.987581 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -23.124 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: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -338.506551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.506551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.506551 (E_RNA) where: Base-Base interactions energy: -218.684 where: short stacking energy: -96.594 Base-Backbone interact. energy: -0.905 local terms energy: -118.917606 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -24.891 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: 306 Temperature: 1.300000 Total energy: -227.695330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.695330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.695330 (E_RNA) where: Base-Base interactions energy: -126.676 where: short stacking energy: -66.211 Base-Backbone interact. energy: -0.591 local terms energy: -100.428828 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -19.656 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: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -143.065354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.065354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.065354 (E_RNA) where: Base-Base interactions energy: -50.850 where: short stacking energy: -47.485 Base-Backbone interact. energy: -1.552 local terms energy: -90.662768 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -476.049700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.049700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.049700 (E_RNA) where: Base-Base interactions energy: -322.574 where: short stacking energy: -147.289 Base-Backbone interact. energy: -0.608 local terms energy: -152.866854 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -20.941 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: 307 Temperature: 0.950000 Total energy: -473.266875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.266875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.266875 (E_RNA) where: Base-Base interactions energy: -317.000 where: short stacking energy: -153.761 Base-Backbone interact. energy: -0.408 local terms energy: -155.858469 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -25.904 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: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -472.057434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.057434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.057434 (E_RNA) where: Base-Base interactions energy: -334.497 where: short stacking energy: -140.522 Base-Backbone interact. energy: -0.219 local terms energy: -137.341705 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -444.433030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.433030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.433030 (E_RNA) where: Base-Base interactions energy: -301.893 where: short stacking energy: -142.489 Base-Backbone interact. energy: -0.064 local terms energy: -142.475420 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -428.380782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.380782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.380782 (E_RNA) where: Base-Base interactions energy: -292.711 where: short stacking energy: -140.741 Base-Backbone interact. energy: 1.077 local terms energy: -136.746778 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -375.955288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.955288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.955288 (E_RNA) where: Base-Base interactions energy: -250.680 where: short stacking energy: -111.194 Base-Backbone interact. energy: -0.115 local terms energy: -125.159941 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -29.836 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: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -342.798348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.798348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.798348 (E_RNA) where: Base-Base interactions energy: -229.708 where: short stacking energy: -108.405 Base-Backbone interact. energy: 1.173 local terms energy: -114.263027 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -26.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -305.943362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.943362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.943362 (E_RNA) where: Base-Base interactions energy: -189.902 where: short stacking energy: -88.933 Base-Backbone interact. energy: -1.370 local terms energy: -114.671645 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -29.658 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: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -211.306926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.306926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.306926 (E_RNA) where: Base-Base interactions energy: -125.485 where: short stacking energy: -70.151 Base-Backbone interact. energy: 0.379 local terms energy: -86.201114 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -9.592 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: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -137.756609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.756609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.756609 (E_RNA) where: Base-Base interactions energy: -35.344 where: short stacking energy: -26.961 Base-Backbone interact. energy: -0.760 local terms energy: -101.652872 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: 3.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -473.934539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.934539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.934539 (E_RNA) where: Base-Base interactions energy: -321.671 where: short stacking energy: -146.828 Base-Backbone interact. energy: -0.536 local terms energy: -151.728036 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -465.494962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.494962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.494962 (E_RNA) where: Base-Base interactions energy: -316.350 where: short stacking energy: -135.291 Base-Backbone interact. energy: 0.054 local terms energy: -149.199529 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -457.817979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.817979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.817979 (E_RNA) where: Base-Base interactions energy: -300.177 where: short stacking energy: -136.345 Base-Backbone interact. energy: -0.060 local terms energy: -157.580651 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -21.162 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: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -468.784673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.784673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.784673 (E_RNA) where: Base-Base interactions energy: -331.102 where: short stacking energy: -138.010 Base-Backbone interact. energy: -0.351 local terms energy: -137.332401 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -437.567855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.567855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.567855 (E_RNA) where: Base-Base interactions energy: -289.087 where: short stacking energy: -132.282 Base-Backbone interact. energy: 0.366 local terms energy: -148.846051 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -372.344483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.344483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.344483 (E_RNA) where: Base-Base interactions energy: -250.249 where: short stacking energy: -112.711 Base-Backbone interact. energy: 0.364 local terms energy: -122.459729 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -27.546 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: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -341.457852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.457852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.457852 (E_RNA) where: Base-Base interactions energy: -222.794 where: short stacking energy: -101.275 Base-Backbone interact. energy: -0.629 local terms energy: -118.035147 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -29.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -240.153790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.153790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.153790 (E_RNA) where: Base-Base interactions energy: -159.712 where: short stacking energy: -69.687 Base-Backbone interact. energy: 0.487 local terms energy: -80.929527 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -5.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -225.704300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.704300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.704300 (E_RNA) where: Base-Base interactions energy: -123.073 where: short stacking energy: -72.591 Base-Backbone interact. energy: 1.742 local terms energy: -104.373257 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -16.400 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: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -131.864902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.864902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.864902 (E_RNA) where: Base-Base interactions energy: -48.043 where: short stacking energy: -46.507 Base-Backbone interact. energy: -0.974 local terms energy: -82.847494 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: 4.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -483.598519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.598519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.598519 (E_RNA) where: Base-Base interactions energy: -335.857 where: short stacking energy: -151.274 Base-Backbone interact. energy: -0.043 local terms energy: -147.697817 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -466.551896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.551896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.551896 (E_RNA) where: Base-Base interactions energy: -310.525 where: short stacking energy: -131.718 Base-Backbone interact. energy: -0.085 local terms energy: -155.942140 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -19.668 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: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -458.893233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.893233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.893233 (E_RNA) where: Base-Base interactions energy: -304.101 where: short stacking energy: -138.048 Base-Backbone interact. energy: -0.206 local terms energy: -154.585967 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -469.563200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.563200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.563200 (E_RNA) where: Base-Base interactions energy: -330.243 where: short stacking energy: -137.320 Base-Backbone interact. energy: -0.439 local terms energy: -138.880893 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -37.949 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: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -440.124916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.124916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.124916 (E_RNA) where: Base-Base interactions energy: -298.727 where: short stacking energy: -133.360 Base-Backbone interact. energy: -0.297 local terms energy: -141.100780 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -32.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -356.480589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.480589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.480589 (E_RNA) where: Base-Base interactions energy: -236.740 where: short stacking energy: -107.127 Base-Backbone interact. energy: -0.131 local terms energy: -119.608890 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -352.907662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.907662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.907662 (E_RNA) where: Base-Base interactions energy: -222.794 where: short stacking energy: -101.046 Base-Backbone interact. energy: -0.452 local terms energy: -129.662351 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -29.737 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: 309 Temperature: 1.250000 Total energy: -187.300284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.300284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.300284 (E_RNA) where: Base-Base interactions energy: -84.021 where: short stacking energy: -50.484 Base-Backbone interact. energy: -0.264 local terms energy: -103.015310 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -6.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -195.298118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.298118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.298118 (E_RNA) where: Base-Base interactions energy: -99.750 where: short stacking energy: -67.312 Base-Backbone interact. energy: 0.340 local terms energy: -95.888112 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -7.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -156.557099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.557099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.557099 (E_RNA) where: Base-Base interactions energy: -67.177 where: short stacking energy: -39.693 Base-Backbone interact. energy: 0.053 local terms energy: -89.433479 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -482.790628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.790628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.790628 (E_RNA) where: Base-Base interactions energy: -320.560 where: short stacking energy: -141.643 Base-Backbone interact. energy: -0.259 local terms energy: -161.971393 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -26.034 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: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -481.085134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.085134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.085134 (E_RNA) where: Base-Base interactions energy: -329.711 where: short stacking energy: -155.496 Base-Backbone interact. energy: -0.163 local terms energy: -151.210368 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -469.303174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.303174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.303174 (E_RNA) where: Base-Base interactions energy: -320.656 where: short stacking energy: -132.061 Base-Backbone interact. energy: -0.333 local terms energy: -148.314587 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -24.445 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: 310 Temperature: 1.050000 Total energy: -442.526016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.526016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.526016 (E_RNA) where: Base-Base interactions energy: -303.404 where: short stacking energy: -136.107 Base-Backbone interact. energy: 1.487 local terms energy: -140.609450 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -37.319 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: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -435.202465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.202465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.202465 (E_RNA) where: Base-Base interactions energy: -292.201 where: short stacking energy: -132.786 Base-Backbone interact. energy: -0.528 local terms energy: -142.473589 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -20.886 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: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -348.634202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.634202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.634202 (E_RNA) where: Base-Base interactions energy: -224.521 where: short stacking energy: -92.857 Base-Backbone interact. energy: -0.079 local terms energy: -124.034264 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -372.601858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.601858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.601858 (E_RNA) where: Base-Base interactions energy: -243.563 where: short stacking energy: -111.538 Base-Backbone interact. energy: -0.457 local terms energy: -128.581869 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -198.676771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.676771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.676771 (E_RNA) where: Base-Base interactions energy: -107.961 where: short stacking energy: -53.238 Base-Backbone interact. energy: -0.679 local terms energy: -90.036262 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: 0.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -161.490461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.490461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.490461 (E_RNA) where: Base-Base interactions energy: -75.578 where: short stacking energy: -48.315 Base-Backbone interact. energy: -0.134 local terms energy: -85.779083 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -3.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -165.035274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.035274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.035274 (E_RNA) where: Base-Base interactions energy: -82.186 where: short stacking energy: -40.452 Base-Backbone interact. energy: 0.716 local terms energy: -83.565285 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -477.576717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.576717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.576717 (E_RNA) where: Base-Base interactions energy: -326.612 where: short stacking energy: -143.573 Base-Backbone interact. energy: -1.063 local terms energy: -149.901789 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -43.479 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: 311 Temperature: 0.950000 Total energy: -479.647597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.647597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.647597 (E_RNA) where: Base-Base interactions energy: -331.442 where: short stacking energy: -148.581 Base-Backbone interact. energy: -0.900 local terms energy: -147.305430 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -38.796 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: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -458.794143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.794143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.794143 (E_RNA) where: Base-Base interactions energy: -311.066 where: short stacking energy: -134.530 Base-Backbone interact. energy: -0.235 local terms energy: -147.492965 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -432.293948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.293948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.293948 (E_RNA) where: Base-Base interactions energy: -292.598 where: short stacking energy: -133.259 Base-Backbone interact. energy: -0.253 local terms energy: -139.443340 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -21.225 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: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -440.865163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.865163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.865163 (E_RNA) where: Base-Base interactions energy: -290.345 where: short stacking energy: -128.983 Base-Backbone interact. energy: -0.368 local terms energy: -150.152658 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -21.357 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: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -385.232253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.232253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.232253 (E_RNA) where: Base-Base interactions energy: -257.934 where: short stacking energy: -104.522 Base-Backbone interact. energy: 0.289 local terms energy: -127.586928 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -26.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -356.193607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.193607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.193607 (E_RNA) where: Base-Base interactions energy: -233.118 where: short stacking energy: -98.228 Base-Backbone interact. energy: -0.162 local terms energy: -122.913585 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -221.871736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.871736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.871736 (E_RNA) where: Base-Base interactions energy: -125.804 where: short stacking energy: -78.678 Base-Backbone interact. energy: -0.968 local terms energy: -95.100269 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -13.712 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: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -146.695594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.695594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.695594 (E_RNA) where: Base-Base interactions energy: -63.344 where: short stacking energy: -45.724 Base-Backbone interact. energy: -0.018 local terms energy: -83.333123 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: 0.372 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: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -133.787099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.787099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.787099 (E_RNA) where: Base-Base interactions energy: -44.474 where: short stacking energy: -36.602 Base-Backbone interact. energy: -0.281 local terms energy: -89.032359 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: 0.150 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: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -483.473450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.473450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.473450 (E_RNA) where: Base-Base interactions energy: -333.907 where: short stacking energy: -144.002 Base-Backbone interact. energy: -0.245 local terms energy: -149.321999 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -466.038766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.038766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.038766 (E_RNA) where: Base-Base interactions energy: -313.410 where: short stacking energy: -142.138 Base-Backbone interact. energy: -0.054 local terms energy: -152.575680 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -46.082 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: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -461.509466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.509466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.509466 (E_RNA) where: Base-Base interactions energy: -306.520 where: short stacking energy: -145.749 Base-Backbone interact. energy: -0.895 local terms energy: -154.094522 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -438.664782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.664782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.664782 (E_RNA) where: Base-Base interactions energy: -295.721 where: short stacking energy: -131.848 Base-Backbone interact. energy: 0.624 local terms energy: -143.567523 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -19.866 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: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -432.214870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.214870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.214870 (E_RNA) where: Base-Base interactions energy: -292.000 where: short stacking energy: -130.540 Base-Backbone interact. energy: -0.356 local terms energy: -139.859023 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -35.597 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: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -378.899768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.899768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.899768 (E_RNA) where: Base-Base interactions energy: -259.457 where: short stacking energy: -105.605 Base-Backbone interact. energy: -1.153 local terms energy: -118.289648 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -317.438741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.438741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.438741 (E_RNA) where: Base-Base interactions energy: -203.162 where: short stacking energy: -83.599 Base-Backbone interact. energy: -0.408 local terms energy: -113.868694 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -22.710 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: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -244.686536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.686536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.686536 (E_RNA) where: Base-Base interactions energy: -129.511 where: short stacking energy: -75.934 Base-Backbone interact. energy: -0.908 local terms energy: -114.267789 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -15.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -163.405833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.405833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.405833 (E_RNA) where: Base-Base interactions energy: -67.130 where: short stacking energy: -41.563 Base-Backbone interact. energy: 0.282 local terms energy: -96.557230 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -2.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -171.034965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.034965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.034965 (E_RNA) where: Base-Base interactions energy: -97.379 where: short stacking energy: -60.811 Base-Backbone interact. energy: 0.459 local terms energy: -74.114377 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: 2.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -497.259105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.259105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.259105 (E_RNA) where: Base-Base interactions energy: -346.712 where: short stacking energy: -148.523 Base-Backbone interact. energy: -0.228 local terms energy: -150.318555 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -471.985131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.985131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.985131 (E_RNA) where: Base-Base interactions energy: -311.824 where: short stacking energy: -149.148 Base-Backbone interact. energy: -0.094 local terms energy: -160.066362 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -46.339 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: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -454.419529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.419529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.419529 (E_RNA) where: Base-Base interactions energy: -308.515 where: short stacking energy: -139.893 Base-Backbone interact. energy: -0.069 local terms energy: -145.835257 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -450.938389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.938389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.938389 (E_RNA) where: Base-Base interactions energy: -302.018 where: short stacking energy: -138.963 Base-Backbone interact. energy: -0.239 local terms energy: -148.681180 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -42.020 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: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -433.880672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.880672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.880672 (E_RNA) where: Base-Base interactions energy: -303.434 where: short stacking energy: -132.586 Base-Backbone interact. energy: -0.437 local terms energy: -130.009069 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -305.337823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.337823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.337823 (E_RNA) where: Base-Base interactions energy: -183.917 where: short stacking energy: -86.597 Base-Backbone interact. energy: -0.215 local terms energy: -121.205927 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -22.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -346.418664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.418664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.418664 (E_RNA) where: Base-Base interactions energy: -224.221 where: short stacking energy: -91.272 Base-Backbone interact. energy: -0.516 local terms energy: -121.681029 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -23.743 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: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -215.375269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.375269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.375269 (E_RNA) where: Base-Base interactions energy: -120.429 where: short stacking energy: -59.115 Base-Backbone interact. energy: -0.242 local terms energy: -94.704137 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -159.487279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.487279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.487279 (E_RNA) where: Base-Base interactions energy: -57.152 where: short stacking energy: -39.883 Base-Backbone interact. energy: 0.706 local terms energy: -103.041197 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -200.443293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.443293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.443293 (E_RNA) where: Base-Base interactions energy: -119.332 where: short stacking energy: -58.969 Base-Backbone interact. energy: -0.050 local terms energy: -81.061414 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -2.781 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: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -498.024959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.024959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.024959 (E_RNA) where: Base-Base interactions energy: -336.775 where: short stacking energy: -148.628 Base-Backbone interact. energy: -1.474 local terms energy: -159.776433 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -471.888112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.888112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.888112 (E_RNA) where: Base-Base interactions energy: -317.306 where: short stacking energy: -142.421 Base-Backbone interact. energy: -0.724 local terms energy: -153.857978 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -23.257 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: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -472.984330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.984330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.984330 (E_RNA) where: Base-Base interactions energy: -319.554 where: short stacking energy: -147.138 Base-Backbone interact. energy: -0.121 local terms energy: -153.309899 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -430.431793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.431793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.431793 (E_RNA) where: Base-Base interactions energy: -287.015 where: short stacking energy: -131.095 Base-Backbone interact. energy: -0.959 local terms energy: -142.457473 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -440.503635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.503635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.503635 (E_RNA) where: Base-Base interactions energy: -297.951 where: short stacking energy: -135.036 Base-Backbone interact. energy: -0.308 local terms energy: -142.244348 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -20.044 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: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -315.940939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.940939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.940939 (E_RNA) where: Base-Base interactions energy: -206.281 where: short stacking energy: -98.611 Base-Backbone interact. energy: 0.036 local terms energy: -109.695887 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -19.882 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: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -319.621179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.621179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.621179 (E_RNA) where: Base-Base interactions energy: -204.930 where: short stacking energy: -86.440 Base-Backbone interact. energy: -0.961 local terms energy: -113.729970 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -22.899 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: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -208.254274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.254274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.254274 (E_RNA) where: Base-Base interactions energy: -109.041 where: short stacking energy: -71.358 Base-Backbone interact. energy: -0.696 local terms energy: -98.517338 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -6.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -216.687243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.687243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.687243 (E_RNA) where: Base-Base interactions energy: -110.472 where: short stacking energy: -67.737 Base-Backbone interact. energy: -1.141 local terms energy: -105.075005 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -14.272 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: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -141.965069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.965069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.965069 (E_RNA) where: Base-Base interactions energy: -53.914 where: short stacking energy: -52.527 Base-Backbone interact. energy: 2.393 local terms energy: -90.443339 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -2.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -478.032980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.032980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.032980 (E_RNA) where: Base-Base interactions energy: -325.897 where: short stacking energy: -137.876 Base-Backbone interact. energy: -0.530 local terms energy: -151.606368 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -473.933450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.933450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.933450 (E_RNA) where: Base-Base interactions energy: -314.845 where: short stacking energy: -143.713 Base-Backbone interact. energy: -0.098 local terms energy: -158.990580 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -459.608695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.608695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.608695 (E_RNA) where: Base-Base interactions energy: -312.245 where: short stacking energy: -137.704 Base-Backbone interact. energy: -0.088 local terms energy: -147.275539 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -44.978 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: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -452.353791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.353791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.353791 (E_RNA) where: Base-Base interactions energy: -305.531 where: short stacking energy: -137.232 Base-Backbone interact. energy: -0.593 local terms energy: -146.229567 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -429.042130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.042130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.042130 (E_RNA) where: Base-Base interactions energy: -290.388 where: short stacking energy: -126.252 Base-Backbone interact. energy: -0.167 local terms energy: -138.487203 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -43.076 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: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -311.837466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.837466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.837466 (E_RNA) where: Base-Base interactions energy: -190.350 where: short stacking energy: -89.816 Base-Backbone interact. energy: 0.757 local terms energy: -122.244673 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -26.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -344.341492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.341492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.341492 (E_RNA) where: Base-Base interactions energy: -229.084 where: short stacking energy: -98.760 Base-Backbone interact. energy: -1.120 local terms energy: -114.137675 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -23.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -229.534844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.534844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.534844 (E_RNA) where: Base-Base interactions energy: -125.590 where: short stacking energy: -67.082 Base-Backbone interact. energy: -0.517 local terms energy: -103.428034 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -14.255 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: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -220.760805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.760805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.760805 (E_RNA) where: Base-Base interactions energy: -118.823 where: short stacking energy: -78.275 Base-Backbone interact. energy: -0.698 local terms energy: -101.239290 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -8.265 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: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -130.712583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.712583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.712583 (E_RNA) where: Base-Base interactions energy: -50.499 where: short stacking energy: -42.814 Base-Backbone interact. energy: -0.786 local terms energy: -79.427258 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: 1.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -487.652182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.652182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.652182 (E_RNA) where: Base-Base interactions energy: -331.943 where: short stacking energy: -139.525 Base-Backbone interact. energy: -0.243 local terms energy: -155.466664 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -463.928460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.928460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.928460 (E_RNA) where: Base-Base interactions energy: -315.570 where: short stacking energy: -148.476 Base-Backbone interact. energy: -0.009 local terms energy: -148.348705 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -23.702 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: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -459.932919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.932919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.932919 (E_RNA) where: Base-Base interactions energy: -307.540 where: short stacking energy: -149.512 Base-Backbone interact. energy: -0.237 local terms energy: -152.155694 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -456.939776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.939776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.939776 (E_RNA) where: Base-Base interactions energy: -303.012 where: short stacking energy: -133.320 Base-Backbone interact. energy: -0.605 local terms energy: -153.323166 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -433.271353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.271353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.271353 (E_RNA) where: Base-Base interactions energy: -298.918 where: short stacking energy: -122.004 Base-Backbone interact. energy: -0.106 local terms energy: -134.247595 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -304.671988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.671988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.671988 (E_RNA) where: Base-Base interactions energy: -183.685 where: short stacking energy: -86.676 Base-Backbone interact. energy: -0.221 local terms energy: -120.766461 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -253.493174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.493174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.493174 (E_RNA) where: Base-Base interactions energy: -134.565 where: short stacking energy: -75.566 Base-Backbone interact. energy: 0.086 local terms energy: -119.015045 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -18.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -287.609221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.609221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.609221 (E_RNA) where: Base-Base interactions energy: -177.808 where: short stacking energy: -77.307 Base-Backbone interact. energy: -0.429 local terms energy: -109.372117 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -16.503 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: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -163.059520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.059520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.059520 (E_RNA) where: Base-Base interactions energy: -70.993 where: short stacking energy: -39.156 Base-Backbone interact. energy: -0.501 local terms energy: -91.565947 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -6.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -178.031911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.031911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.031911 (E_RNA) where: Base-Base interactions energy: -98.529 where: short stacking energy: -62.204 Base-Backbone interact. energy: -0.507 local terms energy: -78.996122 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -0.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -493.722453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.722453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.722453 (E_RNA) where: Base-Base interactions energy: -348.081 where: short stacking energy: -146.286 Base-Backbone interact. energy: -0.337 local terms energy: -145.304542 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -457.385536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.385536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.385536 (E_RNA) where: Base-Base interactions energy: -305.808 where: short stacking energy: -143.371 Base-Backbone interact. energy: -0.152 local terms energy: -151.426365 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -466.009605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.009605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.009605 (E_RNA) where: Base-Base interactions energy: -316.030 where: short stacking energy: -142.912 Base-Backbone interact. energy: -0.281 local terms energy: -149.698899 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -23.159 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: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -452.671968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.671968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.671968 (E_RNA) where: Base-Base interactions energy: -304.549 where: short stacking energy: -129.320 Base-Backbone interact. energy: -0.815 local terms energy: -147.307627 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -426.228621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.228621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.228621 (E_RNA) where: Base-Base interactions energy: -286.181 where: short stacking energy: -126.800 Base-Backbone interact. energy: -0.432 local terms energy: -139.616010 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -299.086457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.086457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.086457 (E_RNA) where: Base-Base interactions energy: -189.872 where: short stacking energy: -84.099 Base-Backbone interact. energy: -0.073 local terms energy: -109.141967 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -225.683521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.683521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.683521 (E_RNA) where: Base-Base interactions energy: -131.268 where: short stacking energy: -75.580 Base-Backbone interact. energy: -0.158 local terms energy: -94.256998 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -7.240 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: 317 Temperature: 1.250000 Total energy: -323.257339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.257339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.257339 (E_RNA) where: Base-Base interactions energy: -209.286 where: short stacking energy: -92.006 Base-Backbone interact. energy: 2.828 local terms energy: -116.799436 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -23.996 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: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -139.484976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.484976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.484976 (E_RNA) where: Base-Base interactions energy: -69.282 where: short stacking energy: -47.763 Base-Backbone interact. energy: -0.847 local terms energy: -69.355731 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -0.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -144.174166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.174166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.174166 (E_RNA) where: Base-Base interactions energy: -61.127 where: short stacking energy: -50.718 Base-Backbone interact. energy: -0.911 local terms energy: -82.135641 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: 1.359 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: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -495.650501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.650501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.650501 (E_RNA) where: Base-Base interactions energy: -337.683 where: short stacking energy: -146.317 Base-Backbone interact. energy: -0.187 local terms energy: -157.780334 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -467.603351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.603351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.603351 (E_RNA) where: Base-Base interactions energy: -315.251 where: short stacking energy: -139.959 Base-Backbone interact. energy: -0.037 local terms energy: -152.315684 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -43.386 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: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -465.896988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.896988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.896988 (E_RNA) where: Base-Base interactions energy: -320.448 where: short stacking energy: -144.461 Base-Backbone interact. energy: -0.559 local terms energy: -144.890589 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -40.210 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: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -433.410167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.410167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.410167 (E_RNA) where: Base-Base interactions energy: -290.111 where: short stacking energy: -129.292 Base-Backbone interact. energy: -0.489 local terms energy: -142.810324 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -434.506172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.506172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.506172 (E_RNA) where: Base-Base interactions energy: -303.313 where: short stacking energy: -130.616 Base-Backbone interact. energy: -0.444 local terms energy: -130.749589 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -18.962 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: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -317.360600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.360600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.360600 (E_RNA) where: Base-Base interactions energy: -199.721 where: short stacking energy: -100.091 Base-Backbone interact. energy: -0.282 local terms energy: -117.357938 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -14.952 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: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -305.458057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.458057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.458057 (E_RNA) where: Base-Base interactions energy: -180.657 where: short stacking energy: -94.334 Base-Backbone interact. energy: -0.493 local terms energy: -124.307451 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -26.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -219.414039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.414039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.414039 (E_RNA) where: Base-Base interactions energy: -108.400 where: short stacking energy: -70.104 Base-Backbone interact. energy: -0.192 local terms energy: -110.821536 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -13.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -155.528433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.528433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.528433 (E_RNA) where: Base-Base interactions energy: -76.548 where: short stacking energy: -41.949 Base-Backbone interact. energy: 1.635 local terms energy: -80.616175 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -12.838 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -18.172 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: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -143.057284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.057284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.057284 (E_RNA) where: Base-Base interactions energy: -60.339 where: short stacking energy: -46.735 Base-Backbone interact. energy: -0.546 local terms energy: -82.172451 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: 1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -480.678958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.678958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.678958 (E_RNA) where: Base-Base interactions energy: -328.109 where: short stacking energy: -134.822 Base-Backbone interact. energy: -0.193 local terms energy: -152.376700 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -36.983 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: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -469.167340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.167340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.167340 (E_RNA) where: Base-Base interactions energy: -320.994 where: short stacking energy: -155.418 Base-Backbone interact. energy: -2.448 local terms energy: -145.725044 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -42.859 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: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -440.207955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.207955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.207955 (E_RNA) where: Base-Base interactions energy: -300.455 where: short stacking energy: -125.613 Base-Backbone interact. energy: -0.104 local terms energy: -139.648995 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -441.832143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.832143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.832143 (E_RNA) where: Base-Base interactions energy: -292.154 where: short stacking energy: -137.350 Base-Backbone interact. energy: -0.622 local terms energy: -149.056213 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -411.655040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.655040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.655040 (E_RNA) where: Base-Base interactions energy: -280.635 where: short stacking energy: -121.923 Base-Backbone interact. energy: -0.053 local terms energy: -130.967483 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -331.796562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.796562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.796562 (E_RNA) where: Base-Base interactions energy: -213.955 where: short stacking energy: -104.923 Base-Backbone interact. energy: -0.502 local terms energy: -117.340282 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -27.815 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: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -306.566712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.566712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.566712 (E_RNA) where: Base-Base interactions energy: -195.206 where: short stacking energy: -77.504 Base-Backbone interact. energy: -0.242 local terms energy: -111.119113 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -22.222 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: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -215.859252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.859252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.859252 (E_RNA) where: Base-Base interactions energy: -112.996 where: short stacking energy: -52.147 Base-Backbone interact. energy: -0.445 local terms energy: -102.418941 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -6.505 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: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -220.451309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.451309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.451309 (E_RNA) where: Base-Base interactions energy: -121.358 where: short stacking energy: -61.844 Base-Backbone interact. energy: -1.493 local terms energy: -97.600242 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -12.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -127.276117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.276117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.276117 (E_RNA) where: Base-Base interactions energy: -46.009 where: short stacking energy: -46.009 Base-Backbone interact. energy: -0.248 local terms energy: -81.018433 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: 0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -470.844532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.844532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.844532 (E_RNA) where: Base-Base interactions energy: -314.677 where: short stacking energy: -146.600 Base-Backbone interact. energy: -0.160 local terms energy: -156.007397 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -483.262540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.262540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.262540 (E_RNA) where: Base-Base interactions energy: -338.777 where: short stacking energy: -135.541 Base-Backbone interact. energy: -0.775 local terms energy: -143.711205 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -458.208723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.208723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.208723 (E_RNA) where: Base-Base interactions energy: -304.921 where: short stacking energy: -141.822 Base-Backbone interact. energy: -0.487 local terms energy: -152.800135 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -443.266252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.266252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.266252 (E_RNA) where: Base-Base interactions energy: -304.192 where: short stacking energy: -140.949 Base-Backbone interact. energy: -0.003 local terms energy: -139.071507 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -429.682108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.682108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.682108 (E_RNA) where: Base-Base interactions energy: -300.260 where: short stacking energy: -140.269 Base-Backbone interact. energy: -0.098 local terms energy: -129.324111 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -311.251330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.251330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.251330 (E_RNA) where: Base-Base interactions energy: -191.961 where: short stacking energy: -89.436 Base-Backbone interact. energy: 1.701 local terms energy: -120.991424 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -23.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -285.992511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.992511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.992511 (E_RNA) where: Base-Base interactions energy: -176.518 where: short stacking energy: -91.056 Base-Backbone interact. energy: -1.840 local terms energy: -107.634679 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -16.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -215.702053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.702053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.702053 (E_RNA) where: Base-Base interactions energy: -119.283 where: short stacking energy: -67.330 Base-Backbone interact. energy: -2.234 local terms energy: -94.185132 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -8.258 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: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -237.815443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.815443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.815443 (E_RNA) where: Base-Base interactions energy: -133.250 where: short stacking energy: -75.124 Base-Backbone interact. energy: 0.798 local terms energy: -105.363062 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -14.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -134.813400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.813400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.813400 (E_RNA) where: Base-Base interactions energy: -49.182 where: short stacking energy: -34.404 Base-Backbone interact. energy: -1.114 local terms energy: -84.516756 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -14.650 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: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -474.637691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.637691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.637691 (E_RNA) where: Base-Base interactions energy: -312.684 where: short stacking energy: -146.055 Base-Backbone interact. energy: -0.611 local terms energy: -161.342371 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -45.141 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: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -487.757652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.757652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.757652 (E_RNA) where: Base-Base interactions energy: -342.887 where: short stacking energy: -141.837 Base-Backbone interact. energy: -1.170 local terms energy: -143.700668 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -37.494 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: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -456.156610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.156610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.156610 (E_RNA) where: Base-Base interactions energy: -304.072 where: short stacking energy: -132.524 Base-Backbone interact. energy: -0.034 local terms energy: -152.050532 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -38.568 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: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -441.442179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.442179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.442179 (E_RNA) where: Base-Base interactions energy: -294.598 where: short stacking energy: -128.451 Base-Backbone interact. energy: -0.104 local terms energy: -146.740949 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -431.663137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.663137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.663137 (E_RNA) where: Base-Base interactions energy: -296.844 where: short stacking energy: -136.769 Base-Backbone interact. energy: -0.063 local terms energy: -134.756366 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -312.064091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.064091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.064091 (E_RNA) where: Base-Base interactions energy: -198.377 where: short stacking energy: -94.706 Base-Backbone interact. energy: 0.022 local terms energy: -113.708936 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -18.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -303.369116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.369116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.369116 (E_RNA) where: Base-Base interactions energy: -198.697 where: short stacking energy: -83.638 Base-Backbone interact. energy: -0.716 local terms energy: -103.956032 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -2.988 tors. eta vs tors. theta energy: -16.656 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: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -259.591605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.591605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.591605 (E_RNA) where: Base-Base interactions energy: -152.962 where: short stacking energy: -74.843 Base-Backbone interact. energy: 0.526 local terms energy: -107.155560 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -17.168 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: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -193.298934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.298934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.298934 (E_RNA) where: Base-Base interactions energy: -101.270 where: short stacking energy: -47.960 Base-Backbone interact. energy: -0.721 local terms energy: -91.308744 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -17.720 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: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -131.702909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.702909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.702909 (E_RNA) where: Base-Base interactions energy: -49.772 where: short stacking energy: -31.641 Base-Backbone interact. energy: 0.736 local terms energy: -82.667242 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: 8.017 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: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -495.185196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.185196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.185196 (E_RNA) where: Base-Base interactions energy: -340.196 where: short stacking energy: -135.092 Base-Backbone interact. energy: -0.396 local terms energy: -154.592368 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -20.852 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: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -480.441637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.441637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.441637 (E_RNA) where: Base-Base interactions energy: -323.058 where: short stacking energy: -155.141 Base-Backbone interact. energy: -0.003 local terms energy: -157.380609 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -47.898 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: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -449.937401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.937401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.937401 (E_RNA) where: Base-Base interactions energy: -302.168 where: short stacking energy: -134.008 Base-Backbone interact. energy: -0.537 local terms energy: -147.232451 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -44.573 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: 322 Temperature: 1.050000 Total energy: -434.576340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.576340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.576340 (E_RNA) where: Base-Base interactions energy: -295.593 where: short stacking energy: -132.106 Base-Backbone interact. energy: -0.676 local terms energy: -138.307200 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -442.824508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.824508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.824508 (E_RNA) where: Base-Base interactions energy: -291.832 where: short stacking energy: -132.789 Base-Backbone interact. energy: -0.044 local terms energy: -150.947590 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -294.746661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.746661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.746661 (E_RNA) where: Base-Base interactions energy: -168.487 where: short stacking energy: -82.976 Base-Backbone interact. energy: -0.309 local terms energy: -125.950988 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -24.408 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: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -290.908948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.908948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.908948 (E_RNA) where: Base-Base interactions energy: -186.228 where: short stacking energy: -85.501 Base-Backbone interact. energy: -0.331 local terms energy: -104.349555 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -19.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -247.947317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.947317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.947317 (E_RNA) where: Base-Base interactions energy: -138.462 where: short stacking energy: -78.926 Base-Backbone interact. energy: 0.446 local terms energy: -109.931649 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -223.222184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.222184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.222184 (E_RNA) where: Base-Base interactions energy: -135.003 where: short stacking energy: -66.002 Base-Backbone interact. energy: 0.165 local terms energy: -88.383796 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -8.528 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: 322 Temperature: 1.350000 Total energy: -136.459548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.459548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.459548 (E_RNA) where: Base-Base interactions energy: -50.895 where: short stacking energy: -40.010 Base-Backbone interact. energy: -0.250 local terms energy: -85.314533 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: 1.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -490.934908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.934908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.934908 (E_RNA) where: Base-Base interactions energy: -341.562 where: short stacking energy: -145.989 Base-Backbone interact. energy: -0.318 local terms energy: -149.054413 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -469.170578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.170578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.170578 (E_RNA) where: Base-Base interactions energy: -317.893 where: short stacking energy: -152.109 Base-Backbone interact. energy: -0.153 local terms energy: -151.124406 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -15.378 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: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -452.346559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.346559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.346559 (E_RNA) where: Base-Base interactions energy: -306.532 where: short stacking energy: -131.011 Base-Backbone interact. energy: -0.038 local terms energy: -145.776311 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -43.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -454.483615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.483615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.483615 (E_RNA) where: Base-Base interactions energy: -312.656 where: short stacking energy: -144.607 Base-Backbone interact. energy: 0.680 local terms energy: -142.507241 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -434.572380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.572380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.572380 (E_RNA) where: Base-Base interactions energy: -298.041 where: short stacking energy: -128.462 Base-Backbone interact. energy: -0.093 local terms energy: -136.438655 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -18.559 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: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -301.171853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.171853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.171853 (E_RNA) where: Base-Base interactions energy: -188.846 where: short stacking energy: -86.304 Base-Backbone interact. energy: -0.209 local terms energy: -112.115968 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -291.964858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.964858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.964858 (E_RNA) where: Base-Base interactions energy: -173.560 where: short stacking energy: -76.011 Base-Backbone interact. energy: 2.082 local terms energy: -120.486970 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -22.263 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: 323 Temperature: 1.250000 Total energy: -202.270843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.270843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.270843 (E_RNA) where: Base-Base interactions energy: -99.437 where: short stacking energy: -67.731 Base-Backbone interact. energy: -0.979 local terms energy: -101.854352 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -11.875 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: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -199.534080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.534080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.534080 (E_RNA) where: Base-Base interactions energy: -104.147 where: short stacking energy: -55.600 Base-Backbone interact. energy: -0.435 local terms energy: -94.952157 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -4.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -137.782797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.782797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.782797 (E_RNA) where: Base-Base interactions energy: -63.315 where: short stacking energy: -38.498 Base-Backbone interact. energy: 5.433 local terms energy: -79.900598 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: 2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -490.282751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.282751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.282751 (E_RNA) where: Base-Base interactions energy: -342.470 where: short stacking energy: -147.808 Base-Backbone interact. energy: -0.383 local terms energy: -147.428990 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -18.820 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: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -462.155065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.155065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.155065 (E_RNA) where: Base-Base interactions energy: -314.724 where: short stacking energy: -133.287 Base-Backbone interact. energy: -0.102 local terms energy: -147.328468 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -18.401 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: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -475.765291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.765291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.765291 (E_RNA) where: Base-Base interactions energy: -320.033 where: short stacking energy: -140.805 Base-Backbone interact. energy: -2.502 local terms energy: -153.230265 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -449.707483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.707483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.707483 (E_RNA) where: Base-Base interactions energy: -301.072 where: short stacking energy: -135.868 Base-Backbone interact. energy: -0.514 local terms energy: -148.122159 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -420.644377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.644377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.644377 (E_RNA) where: Base-Base interactions energy: -278.669 where: short stacking energy: -119.652 Base-Backbone interact. energy: -0.054 local terms energy: -141.920923 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -322.969060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.969060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.969060 (E_RNA) where: Base-Base interactions energy: -200.387 where: short stacking energy: -101.496 Base-Backbone interact. energy: -0.933 local terms energy: -121.648962 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -28.849 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: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -295.712155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.712155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.712155 (E_RNA) where: Base-Base interactions energy: -188.416 where: short stacking energy: -87.347 Base-Backbone interact. energy: 0.148 local terms energy: -107.444397 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -17.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -209.006736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.006736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.006736 (E_RNA) where: Base-Base interactions energy: -111.141 where: short stacking energy: -63.001 Base-Backbone interact. energy: -0.068 local terms energy: -97.797387 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -8.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -152.012750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.012750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.012750 (E_RNA) where: Base-Base interactions energy: -56.031 where: short stacking energy: -43.696 Base-Backbone interact. energy: 3.038 local terms energy: -99.019751 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -6.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -186.907736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.907736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.907736 (E_RNA) where: Base-Base interactions energy: -113.831 where: short stacking energy: -53.392 Base-Backbone interact. energy: 3.070 local terms energy: -76.146606 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: 3.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -483.617073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.617073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.617073 (E_RNA) where: Base-Base interactions energy: -330.595 where: short stacking energy: -139.986 Base-Backbone interact. energy: 0.054 local terms energy: -153.076758 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -484.194986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.194986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.194986 (E_RNA) where: Base-Base interactions energy: -325.384 where: short stacking energy: -137.820 Base-Backbone interact. energy: -1.328 local terms energy: -157.483762 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -43.311 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: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -462.401739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.401739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.401739 (E_RNA) where: Base-Base interactions energy: -310.244 where: short stacking energy: -139.221 Base-Backbone interact. energy: -0.754 local terms energy: -151.404501 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -446.376884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.376884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.376884 (E_RNA) where: Base-Base interactions energy: -312.278 where: short stacking energy: -146.808 Base-Backbone interact. energy: -0.108 local terms energy: -133.991173 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -422.993850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.993850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.993850 (E_RNA) where: Base-Base interactions energy: -282.646 where: short stacking energy: -123.869 Base-Backbone interact. energy: -0.051 local terms energy: -140.296902 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -23.170 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: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -334.796846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.796846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.796846 (E_RNA) where: Base-Base interactions energy: -218.774 where: short stacking energy: -103.866 Base-Backbone interact. energy: 0.127 local terms energy: -116.149799 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -32.831 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: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -258.166496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.166496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.166496 (E_RNA) where: Base-Base interactions energy: -150.682 where: short stacking energy: -80.719 Base-Backbone interact. energy: 2.111 local terms energy: -109.595201 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -15.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -157.251386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.251386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.251386 (E_RNA) where: Base-Base interactions energy: -57.298 where: short stacking energy: -56.031 Base-Backbone interact. energy: 0.431 local terms energy: -100.384042 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -6.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -216.906484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.906484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.906484 (E_RNA) where: Base-Base interactions energy: -115.916 where: short stacking energy: -62.442 Base-Backbone interact. energy: -1.885 local terms energy: -99.105361 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -15.406 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: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -161.915330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.915330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.915330 (E_RNA) where: Base-Base interactions energy: -81.266 where: short stacking energy: -55.731 Base-Backbone interact. energy: -0.938 local terms energy: -79.711101 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -14.664 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: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -482.993094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.993094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.993094 (E_RNA) where: Base-Base interactions energy: -325.769 where: short stacking energy: -146.048 Base-Backbone interact. energy: 0.718 local terms energy: -157.942033 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -43.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -480.914758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.914758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.914758 (E_RNA) where: Base-Base interactions energy: -328.199 where: short stacking energy: -135.006 Base-Backbone interact. energy: -0.222 local terms energy: -152.493101 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -465.463521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.463521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.463521 (E_RNA) where: Base-Base interactions energy: -315.299 where: short stacking energy: -138.755 Base-Backbone interact. energy: -0.023 local terms energy: -150.141148 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -446.612360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.612360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.612360 (E_RNA) where: Base-Base interactions energy: -305.418 where: short stacking energy: -140.914 Base-Backbone interact. energy: -0.034 local terms energy: -141.160577 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -437.942830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.942830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.942830 (E_RNA) where: Base-Base interactions energy: -295.190 where: short stacking energy: -132.220 Base-Backbone interact. energy: -0.283 local terms energy: -142.469259 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -344.258287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.258287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.258287 (E_RNA) where: Base-Base interactions energy: -226.862 where: short stacking energy: -103.256 Base-Backbone interact. energy: 0.383 local terms energy: -117.778762 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -27.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -174.247556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.247556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.247556 (E_RNA) where: Base-Base interactions energy: -74.997 where: short stacking energy: -64.593 Base-Backbone interact. energy: -0.189 local terms energy: -99.061885 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -11.496 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: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -259.441510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.441510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.441510 (E_RNA) where: Base-Base interactions energy: -142.329 where: short stacking energy: -64.345 Base-Backbone interact. energy: -0.254 local terms energy: -116.859173 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -16.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -142.785174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.785174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.785174 (E_RNA) where: Base-Base interactions energy: -45.326 where: short stacking energy: -19.593 Base-Backbone interact. energy: -0.168 local terms energy: -97.290717 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: 2.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -185.552500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.552500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.552500 (E_RNA) where: Base-Base interactions energy: -99.797 where: short stacking energy: -67.344 Base-Backbone interact. energy: 0.483 local terms energy: -86.237598 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -8.976 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: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -476.710221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.710221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.710221 (E_RNA) where: Base-Base interactions energy: -324.265 where: short stacking energy: -143.519 Base-Backbone interact. energy: 0.171 local terms energy: -152.615720 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -26.581 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: 327 Temperature: 0.950000 Total energy: -474.303064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.303064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.303064 (E_RNA) where: Base-Base interactions energy: -326.874 where: short stacking energy: -138.059 Base-Backbone interact. energy: -0.446 local terms energy: -146.982210 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -39.939 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: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -455.650816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.650816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.650816 (E_RNA) where: Base-Base interactions energy: -304.120 where: short stacking energy: -145.590 Base-Backbone interact. energy: -1.819 local terms energy: -149.711817 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -443.313743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.313743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.313743 (E_RNA) where: Base-Base interactions energy: -298.566 where: short stacking energy: -137.573 Base-Backbone interact. energy: -0.678 local terms energy: -144.068938 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -427.304132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.304132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.304132 (E_RNA) where: Base-Base interactions energy: -289.381 where: short stacking energy: -137.799 Base-Backbone interact. energy: 1.032 local terms energy: -138.955051 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -324.419184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.419184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.419184 (E_RNA) where: Base-Base interactions energy: -212.190 where: short stacking energy: -99.079 Base-Backbone interact. energy: -0.777 local terms energy: -111.451897 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -191.558934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.558934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.558934 (E_RNA) where: Base-Base interactions energy: -85.510 where: short stacking energy: -71.459 Base-Backbone interact. energy: 1.458 local terms energy: -107.507180 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -10.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -240.308254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.308254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.308254 (E_RNA) where: Base-Base interactions energy: -147.210 where: short stacking energy: -75.759 Base-Backbone interact. energy: -0.820 local terms energy: -92.278382 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -12.851 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: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -142.626904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.626904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.626904 (E_RNA) where: Base-Base interactions energy: -51.688 where: short stacking energy: -38.058 Base-Backbone interact. energy: -0.263 local terms energy: -90.675870 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -0.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -194.470580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.470580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.470580 (E_RNA) where: Base-Base interactions energy: -100.525 where: short stacking energy: -56.797 Base-Backbone interact. energy: -0.202 local terms energy: -93.744060 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -465.831704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.831704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.831704 (E_RNA) where: Base-Base interactions energy: -325.345 where: short stacking energy: -128.024 Base-Backbone interact. energy: -1.167 local terms energy: -139.319520 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -35.148 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: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -466.665146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.665146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.665146 (E_RNA) where: Base-Base interactions energy: -322.154 where: short stacking energy: -149.106 Base-Backbone interact. energy: -0.000 local terms energy: -144.510345 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -44.993 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: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -460.603926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.603926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.603926 (E_RNA) where: Base-Base interactions energy: -308.118 where: short stacking energy: -148.921 Base-Backbone interact. energy: -0.759 local terms energy: -151.726771 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -41.841 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: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -441.601981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.601981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.601981 (E_RNA) where: Base-Base interactions energy: -304.292 where: short stacking energy: -136.648 Base-Backbone interact. energy: 0.268 local terms energy: -137.577553 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -427.684650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.684650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.684650 (E_RNA) where: Base-Base interactions energy: -294.737 where: short stacking energy: -125.904 Base-Backbone interact. energy: 0.617 local terms energy: -133.564990 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -334.929277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.929277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.929277 (E_RNA) where: Base-Base interactions energy: -210.536 where: short stacking energy: -99.735 Base-Backbone interact. energy: -0.992 local terms energy: -123.400872 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -282.122330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.122330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.122330 (E_RNA) where: Base-Base interactions energy: -168.646 where: short stacking energy: -83.220 Base-Backbone interact. energy: -1.226 local terms energy: -112.250326 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -13.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -187.602653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.602653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.602653 (E_RNA) where: Base-Base interactions energy: -88.668 where: short stacking energy: -59.094 Base-Backbone interact. energy: 0.883 local terms energy: -99.817901 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -10.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -149.820647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.820647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.820647 (E_RNA) where: Base-Base interactions energy: -53.912 where: short stacking energy: -35.847 Base-Backbone interact. energy: 4.657 local terms energy: -100.565692 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -22.041 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: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -146.305074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.305074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.305074 (E_RNA) where: Base-Base interactions energy: -52.503 where: short stacking energy: -45.741 Base-Backbone interact. energy: -0.260 local terms energy: -93.542062 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -19.408 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: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -488.329551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.329551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.329551 (E_RNA) where: Base-Base interactions energy: -340.323 where: short stacking energy: -136.676 Base-Backbone interact. energy: -0.371 local terms energy: -147.635080 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -19.350 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: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -468.379442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.379442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.379442 (E_RNA) where: Base-Base interactions energy: -316.984 where: short stacking energy: -149.308 Base-Backbone interact. energy: 0.291 local terms energy: -151.686141 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -42.828 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: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -449.462528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.462528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.462528 (E_RNA) where: Base-Base interactions energy: -305.791 where: short stacking energy: -140.209 Base-Backbone interact. energy: -0.624 local terms energy: -143.047200 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -448.206093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.206093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.206093 (E_RNA) where: Base-Base interactions energy: -306.315 where: short stacking energy: -138.599 Base-Backbone interact. energy: -0.054 local terms energy: -141.836781 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -436.817878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.817878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.817878 (E_RNA) where: Base-Base interactions energy: -291.815 where: short stacking energy: -132.957 Base-Backbone interact. energy: -0.082 local terms energy: -144.921583 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -19.376 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: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -337.474258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.474258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.474258 (E_RNA) where: Base-Base interactions energy: -224.594 where: short stacking energy: -104.614 Base-Backbone interact. energy: -0.375 local terms energy: -112.504691 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -281.328543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.328543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.328543 (E_RNA) where: Base-Base interactions energy: -156.128 where: short stacking energy: -86.570 Base-Backbone interact. energy: -0.569 local terms energy: -124.631800 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -19.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -163.189739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.189739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.189739 (E_RNA) where: Base-Base interactions energy: -77.199 where: short stacking energy: -53.157 Base-Backbone interact. energy: 1.920 local terms energy: -87.910358 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -8.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -152.308976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.308976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.308976 (E_RNA) where: Base-Base interactions energy: -68.539 where: short stacking energy: -58.984 Base-Backbone interact. energy: -0.460 local terms energy: -83.310604 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -2.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -126.238209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238209 (E_RNA) where: Base-Base interactions energy: -51.505 where: short stacking energy: -35.368 Base-Backbone interact. energy: -0.912 local terms energy: -73.821960 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: 0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -500.981635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.981635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.981635 (E_RNA) where: Base-Base interactions energy: -346.132 where: short stacking energy: -148.050 Base-Backbone interact. energy: -0.182 local terms energy: -154.668218 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -26.322 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: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -472.165334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.165334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.165334 (E_RNA) where: Base-Base interactions energy: -320.135 where: short stacking energy: -149.867 Base-Backbone interact. energy: -0.080 local terms energy: -151.950150 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -22.199 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: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -468.341059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.341059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.341059 (E_RNA) where: Base-Base interactions energy: -306.833 where: short stacking energy: -138.476 Base-Backbone interact. energy: -0.535 local terms energy: -160.973688 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -437.594251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.594251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.594251 (E_RNA) where: Base-Base interactions energy: -291.663 where: short stacking energy: -133.228 Base-Backbone interact. energy: -0.002 local terms energy: -145.929242 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -452.842771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.842771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.842771 (E_RNA) where: Base-Base interactions energy: -307.374 where: short stacking energy: -137.217 Base-Backbone interact. energy: -0.054 local terms energy: -145.415178 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -349.695716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.695716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.695716 (E_RNA) where: Base-Base interactions energy: -224.534 where: short stacking energy: -102.740 Base-Backbone interact. energy: -0.822 local terms energy: -124.338908 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -30.040 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: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -239.646361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.646361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.646361 (E_RNA) where: Base-Base interactions energy: -137.631 where: short stacking energy: -64.853 Base-Backbone interact. energy: -1.128 local terms energy: -100.886414 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -15.894 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: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -159.154169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.154169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.154169 (E_RNA) where: Base-Base interactions energy: -63.038 where: short stacking energy: -61.461 Base-Backbone interact. energy: -0.082 local terms energy: -96.033592 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -7.746 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: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -149.828947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.828947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.828947 (E_RNA) where: Base-Base interactions energy: -64.836 where: short stacking energy: -46.019 Base-Backbone interact. energy: 4.069 local terms energy: -89.062636 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -2.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -133.292846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.292846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.292846 (E_RNA) where: Base-Base interactions energy: -51.818 where: short stacking energy: -29.654 Base-Backbone interact. energy: 1.818 local terms energy: -83.292454 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: 7.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -487.723467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.723467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.723467 (E_RNA) where: Base-Base interactions energy: -339.251 where: short stacking energy: -140.841 Base-Backbone interact. energy: -0.207 local terms energy: -148.265942 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -457.401940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.401940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.401940 (E_RNA) where: Base-Base interactions energy: -306.341 where: short stacking energy: -135.449 Base-Backbone interact. energy: -0.614 local terms energy: -150.446560 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -463.548366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.548366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.548366 (E_RNA) where: Base-Base interactions energy: -316.963 where: short stacking energy: -146.004 Base-Backbone interact. energy: -0.233 local terms energy: -146.352542 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -23.236 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: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -450.053140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.053140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.053140 (E_RNA) where: Base-Base interactions energy: -299.870 where: short stacking energy: -138.191 Base-Backbone interact. energy: -0.315 local terms energy: -149.868755 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -447.362989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.362989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.362989 (E_RNA) where: Base-Base interactions energy: -296.649 where: short stacking energy: -135.576 Base-Backbone interact. energy: -0.008 local terms energy: -150.706101 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -365.851380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.851380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.851380 (E_RNA) where: Base-Base interactions energy: -231.094 where: short stacking energy: -107.302 Base-Backbone interact. energy: 0.525 local terms energy: -135.282673 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -240.699244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.699244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.699244 (E_RNA) where: Base-Base interactions energy: -136.155 where: short stacking energy: -68.718 Base-Backbone interact. energy: -1.084 local terms energy: -103.460106 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -10.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -144.849020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.849020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.849020 (E_RNA) where: Base-Base interactions energy: -60.479 where: short stacking energy: -43.578 Base-Backbone interact. energy: 1.718 local terms energy: -86.088217 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -1.584 tors. eta vs tors. theta energy: -5.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -137.596056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.596056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.596056 (E_RNA) where: Base-Base interactions energy: -45.993 where: short stacking energy: -27.778 Base-Backbone interact. energy: 0.435 local terms energy: -92.037487 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: 3.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -133.108061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.108061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.108061 (E_RNA) where: Base-Base interactions energy: -39.505 where: short stacking energy: -28.874 Base-Backbone interact. energy: 0.628 local terms energy: -94.231101 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -482.411056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.411056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.411056 (E_RNA) where: Base-Base interactions energy: -329.233 where: short stacking energy: -132.735 Base-Backbone interact. energy: -0.311 local terms energy: -152.866502 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -450.367700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.367700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.367700 (E_RNA) where: Base-Base interactions energy: -297.874 where: short stacking energy: -128.276 Base-Backbone interact. energy: -0.538 local terms energy: -151.956041 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -41.930 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: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -458.519637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.519637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.519637 (E_RNA) where: Base-Base interactions energy: -317.262 where: short stacking energy: -133.578 Base-Backbone interact. energy: -0.049 local terms energy: -141.209382 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -14.853 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: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -435.549890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.549890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.549890 (E_RNA) where: Base-Base interactions energy: -288.545 where: short stacking energy: -130.266 Base-Backbone interact. energy: 0.580 local terms energy: -147.585228 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -449.863678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.863678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.863678 (E_RNA) where: Base-Base interactions energy: -311.213 where: short stacking energy: -145.564 Base-Backbone interact. energy: -0.551 local terms energy: -138.099803 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -19.534 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: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -393.415637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.415637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.415637 (E_RNA) where: Base-Base interactions energy: -264.293 where: short stacking energy: -116.825 Base-Backbone interact. energy: -0.127 local terms energy: -128.995328 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -217.532786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.532786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.532786 (E_RNA) where: Base-Base interactions energy: -123.522 where: short stacking energy: -63.303 Base-Backbone interact. energy: -1.942 local terms energy: -92.068987 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -16.332 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: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -154.736049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.736049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.736049 (E_RNA) where: Base-Base interactions energy: -68.912 where: short stacking energy: -52.534 Base-Backbone interact. energy: 0.220 local terms energy: -86.044053 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -14.375 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: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -165.023156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.023156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.023156 (E_RNA) where: Base-Base interactions energy: -68.239 where: short stacking energy: -58.925 Base-Backbone interact. energy: 3.248 local terms energy: -100.032057 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -14.213 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: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -158.834732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.834732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.834732 (E_RNA) where: Base-Base interactions energy: -81.395 where: short stacking energy: -45.630 Base-Backbone interact. energy: -0.255 local terms energy: -77.185065 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: 4.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -483.314906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.314906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.314906 (E_RNA) where: Base-Base interactions energy: -327.577 where: short stacking energy: -132.111 Base-Backbone interact. energy: 0.194 local terms energy: -155.931824 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -473.904917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.904917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.904917 (E_RNA) where: Base-Base interactions energy: -326.222 where: short stacking energy: -148.812 Base-Backbone interact. energy: -0.207 local terms energy: -147.475954 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -45.790 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: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -445.294710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.294710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.294710 (E_RNA) where: Base-Base interactions energy: -306.348 where: short stacking energy: -125.920 Base-Backbone interact. energy: -0.416 local terms energy: -138.530024 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -454.787707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.787707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.787707 (E_RNA) where: Base-Base interactions energy: -313.002 where: short stacking energy: -139.657 Base-Backbone interact. energy: -0.335 local terms energy: -141.449893 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -41.344 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: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -439.043820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.043820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.043820 (E_RNA) where: Base-Base interactions energy: -298.423 where: short stacking energy: -135.733 Base-Backbone interact. energy: 0.787 local terms energy: -141.407749 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -406.216451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.216451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.216451 (E_RNA) where: Base-Base interactions energy: -276.383 where: short stacking energy: -113.248 Base-Backbone interact. energy: 0.503 local terms energy: -130.336608 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -226.829177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.829177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.829177 (E_RNA) where: Base-Base interactions energy: -123.787 where: short stacking energy: -69.163 Base-Backbone interact. energy: -0.928 local terms energy: -102.114753 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -159.143737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.143737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.143737 (E_RNA) where: Base-Base interactions energy: -73.287 where: short stacking energy: -66.292 Base-Backbone interact. energy: 0.990 local terms energy: -86.847302 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -7.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -144.289391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.289391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.289391 (E_RNA) where: Base-Base interactions energy: -44.597 where: short stacking energy: -44.468 Base-Backbone interact. energy: 0.252 local terms energy: -99.944581 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -9.107 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: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -130.189848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.189848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.189848 (E_RNA) where: Base-Base interactions energy: -64.037 where: short stacking energy: -20.668 Base-Backbone interact. energy: 1.900 local terms energy: -68.052289 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: 8.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -476.759288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.759288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.759288 (E_RNA) where: Base-Base interactions energy: -322.344 where: short stacking energy: -154.710 Base-Backbone interact. energy: -0.015 local terms energy: -154.400865 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -491.668904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.668904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.668904 (E_RNA) where: Base-Base interactions energy: -342.920 where: short stacking energy: -146.479 Base-Backbone interact. energy: -0.289 local terms energy: -148.460405 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -450.032965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.032965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.032965 (E_RNA) where: Base-Base interactions energy: -303.723 where: short stacking energy: -134.601 Base-Backbone interact. energy: -0.017 local terms energy: -146.292775 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -18.832 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: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -445.268625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.268625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.268625 (E_RNA) where: Base-Base interactions energy: -296.883 where: short stacking energy: -136.939 Base-Backbone interact. energy: -0.469 local terms energy: -147.916612 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -42.443 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: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -412.857920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.857920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.857920 (E_RNA) where: Base-Base interactions energy: -288.188 where: short stacking energy: -112.112 Base-Backbone interact. energy: -1.066 local terms energy: -123.604013 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -437.309833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.309833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.309833 (E_RNA) where: Base-Base interactions energy: -297.751 where: short stacking energy: -131.379 Base-Backbone interact. energy: -0.016 local terms energy: -139.543099 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -242.153112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.153112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.153112 (E_RNA) where: Base-Base interactions energy: -118.285 where: short stacking energy: -71.069 Base-Backbone interact. energy: -1.533 local terms energy: -122.334587 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -21.329 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: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -151.140708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.140708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.140708 (E_RNA) where: Base-Base interactions energy: -61.740 where: short stacking energy: -48.801 Base-Backbone interact. energy: -0.359 local terms energy: -89.041430 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -5.468 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: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -149.735222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.735222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.735222 (E_RNA) where: Base-Base interactions energy: -47.323 where: short stacking energy: -42.146 Base-Backbone interact. energy: -0.844 local terms energy: -101.567960 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -140.405528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.405528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.405528 (E_RNA) where: Base-Base interactions energy: -58.047 where: short stacking energy: -44.153 Base-Backbone interact. energy: -0.093 local terms energy: -82.265537 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -0.520 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: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -478.016979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.016979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.016979 (E_RNA) where: Base-Base interactions energy: -320.934 where: short stacking energy: -149.219 Base-Backbone interact. energy: -0.047 local terms energy: -157.036200 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -470.131701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.131701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.131701 (E_RNA) where: Base-Base interactions energy: -315.639 where: short stacking energy: -141.373 Base-Backbone interact. energy: 0.044 local terms energy: -154.536580 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -450.168801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.168801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.168801 (E_RNA) where: Base-Base interactions energy: -311.797 where: short stacking energy: -141.543 Base-Backbone interact. energy: -0.779 local terms energy: -137.593513 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -17.786 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: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -447.514637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.514637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.514637 (E_RNA) where: Base-Base interactions energy: -308.295 where: short stacking energy: -129.680 Base-Backbone interact. energy: -1.312 local terms energy: -137.907981 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -406.574677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.574677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.574677 (E_RNA) where: Base-Base interactions energy: -278.767 where: short stacking energy: -123.202 Base-Backbone interact. energy: -2.370 local terms energy: -125.437890 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -37.291 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: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -422.960489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.960489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.960489 (E_RNA) where: Base-Base interactions energy: -291.939 where: short stacking energy: -122.351 Base-Backbone interact. energy: -0.520 local terms energy: -130.502033 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -249.773812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.773812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.773812 (E_RNA) where: Base-Base interactions energy: -134.228 where: short stacking energy: -86.063 Base-Backbone interact. energy: -0.083 local terms energy: -115.463145 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -18.920 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: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -209.867627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.867627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.867627 (E_RNA) where: Base-Base interactions energy: -105.084 where: short stacking energy: -62.416 Base-Backbone interact. energy: -0.197 local terms energy: -104.586097 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -11.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -158.381412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.381412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.381412 (E_RNA) where: Base-Base interactions energy: -73.100 where: short stacking energy: -52.789 Base-Backbone interact. energy: -0.916 local terms energy: -84.364992 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -16.909 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: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -132.928277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.928277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.928277 (E_RNA) where: Base-Base interactions energy: -58.096 where: short stacking energy: -38.593 Base-Backbone interact. energy: -0.336 local terms energy: -74.496392 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: 5.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -476.040744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.040744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.040744 (E_RNA) where: Base-Base interactions energy: -325.185 where: short stacking energy: -150.130 Base-Backbone interact. energy: -0.001 local terms energy: -150.854652 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -473.241969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.241969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.241969 (E_RNA) where: Base-Base interactions energy: -330.818 where: short stacking energy: -130.715 Base-Backbone interact. energy: -0.005 local terms energy: -142.419175 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -452.383778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.383778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.383778 (E_RNA) where: Base-Base interactions energy: -299.727 where: short stacking energy: -130.416 Base-Backbone interact. energy: -0.196 local terms energy: -152.461155 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -18.437 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: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -444.053357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.053357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.053357 (E_RNA) where: Base-Base interactions energy: -306.837 where: short stacking energy: -142.889 Base-Backbone interact. energy: -0.022 local terms energy: -137.194347 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -40.635 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: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -432.414258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.414258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.414258 (E_RNA) where: Base-Base interactions energy: -291.220 where: short stacking energy: -123.677 Base-Backbone interact. energy: -0.539 local terms energy: -140.655871 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -21.054 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: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -405.136474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.136474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.136474 (E_RNA) where: Base-Base interactions energy: -279.198 where: short stacking energy: -117.601 Base-Backbone interact. energy: -0.925 local terms energy: -125.013738 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -222.095287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.095287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.095287 (E_RNA) where: Base-Base interactions energy: -113.179 where: short stacking energy: -64.841 Base-Backbone interact. energy: -0.305 local terms energy: -108.611223 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -8.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -211.207926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.207926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.207926 (E_RNA) where: Base-Base interactions energy: -116.006 where: short stacking energy: -63.607 Base-Backbone interact. energy: -0.421 local terms energy: -94.781330 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -13.065 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: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -138.612941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.612941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.612941 (E_RNA) where: Base-Base interactions energy: -47.804 where: short stacking energy: -43.755 Base-Backbone interact. energy: 0.994 local terms energy: -91.802738 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: 0.461 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: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -148.626435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.626435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.626435 (E_RNA) where: Base-Base interactions energy: -54.468 where: short stacking energy: -48.931 Base-Backbone interact. energy: -0.321 local terms energy: -93.837754 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -3.995 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: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -477.559150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.559150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.559150 (E_RNA) where: Base-Base interactions energy: -330.821 where: short stacking energy: -147.284 Base-Backbone interact. energy: -0.498 local terms energy: -146.239964 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -481.615380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.615380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.615380 (E_RNA) where: Base-Base interactions energy: -342.600 where: short stacking energy: -139.207 Base-Backbone interact. energy: -0.915 local terms energy: -138.100073 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -461.012441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.012441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.012441 (E_RNA) where: Base-Base interactions energy: -304.992 where: short stacking energy: -143.716 Base-Backbone interact. energy: -0.198 local terms energy: -155.822358 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -45.383 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: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -444.739788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.739788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.739788 (E_RNA) where: Base-Base interactions energy: -308.087 where: short stacking energy: -143.427 Base-Backbone interact. energy: -0.194 local terms energy: -136.458740 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -443.853144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.853144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.853144 (E_RNA) where: Base-Base interactions energy: -297.923 where: short stacking energy: -131.987 Base-Backbone interact. energy: -0.449 local terms energy: -145.480441 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -426.895389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.895389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.895389 (E_RNA) where: Base-Base interactions energy: -287.528 where: short stacking energy: -132.358 Base-Backbone interact. energy: -1.658 local terms energy: -137.709498 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -214.012774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.012774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.012774 (E_RNA) where: Base-Base interactions energy: -106.486 where: short stacking energy: -58.706 Base-Backbone interact. energy: -0.357 local terms energy: -107.170509 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -14.094 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: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -202.433239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.433239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.433239 (E_RNA) where: Base-Base interactions energy: -108.327 where: short stacking energy: -46.969 Base-Backbone interact. energy: -0.246 local terms energy: -93.859460 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -8.080 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: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -145.276283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.276283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.276283 (E_RNA) where: Base-Base interactions energy: -61.109 where: short stacking energy: -52.111 Base-Backbone interact. energy: 2.332 local terms energy: -86.498620 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -20.602 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: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -140.828740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.828740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.828740 (E_RNA) where: Base-Base interactions energy: -53.016 where: short stacking energy: -53.016 Base-Backbone interact. energy: -0.231 local terms energy: -87.581507 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -10.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -491.231922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.231922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.231922 (E_RNA) where: Base-Base interactions energy: -334.705 where: short stacking energy: -140.569 Base-Backbone interact. energy: -0.074 local terms energy: -156.452730 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -469.764173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.764173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.764173 (E_RNA) where: Base-Base interactions energy: -310.943 where: short stacking energy: -143.790 Base-Backbone interact. energy: -0.476 local terms energy: -158.345319 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -25.299 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: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -459.210522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.210522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.210522 (E_RNA) where: Base-Base interactions energy: -322.351 where: short stacking energy: -148.837 Base-Backbone interact. energy: -0.302 local terms energy: -136.557485 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -42.550 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: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -436.508424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.508424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.508424 (E_RNA) where: Base-Base interactions energy: -287.169 where: short stacking energy: -126.270 Base-Backbone interact. energy: -0.910 local terms energy: -148.429314 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -422.885118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.885118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.885118 (E_RNA) where: Base-Base interactions energy: -288.165 where: short stacking energy: -126.364 Base-Backbone interact. energy: -0.163 local terms energy: -134.556751 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -431.727581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.727581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.727581 (E_RNA) where: Base-Base interactions energy: -293.427 where: short stacking energy: -125.506 Base-Backbone interact. energy: 0.874 local terms energy: -139.175242 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -37.578 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: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -256.054776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.054776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.054776 (E_RNA) where: Base-Base interactions energy: -159.103 where: short stacking energy: -89.464 Base-Backbone interact. energy: -0.255 local terms energy: -96.696642 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -17.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -204.967004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.967004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.967004 (E_RNA) where: Base-Base interactions energy: -102.840 where: short stacking energy: -59.665 Base-Backbone interact. energy: -0.146 local terms energy: -101.981021 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -7.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -137.503391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.503391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.503391 (E_RNA) where: Base-Base interactions energy: -37.272 where: short stacking energy: -36.911 Base-Backbone interact. energy: -0.712 local terms energy: -99.519727 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -8.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -134.687903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.687903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.687903 (E_RNA) where: Base-Base interactions energy: -54.463 where: short stacking energy: -44.905 Base-Backbone interact. energy: -0.088 local terms energy: -80.136866 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -19.985 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: 339 Temperature: 0.900000 Total energy: -486.072572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.072572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.072572 (E_RNA) where: Base-Base interactions energy: -332.383 where: short stacking energy: -138.354 Base-Backbone interact. energy: -1.067 local terms energy: -152.622552 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -463.050909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.050909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.050909 (E_RNA) where: Base-Base interactions energy: -310.823 where: short stacking energy: -147.643 Base-Backbone interact. energy: -0.119 local terms energy: -152.109362 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -44.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -461.934302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.934302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.934302 (E_RNA) where: Base-Base interactions energy: -305.986 where: short stacking energy: -138.973 Base-Backbone interact. energy: -2.435 local terms energy: -153.513798 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -422.751051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.751051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.751051 (E_RNA) where: Base-Base interactions energy: -289.640 where: short stacking energy: -125.166 Base-Backbone interact. energy: -0.167 local terms energy: -132.944392 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -433.376064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.376064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.376064 (E_RNA) where: Base-Base interactions energy: -286.430 where: short stacking energy: -126.832 Base-Backbone interact. energy: -0.166 local terms energy: -146.779532 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -427.844793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.844793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.844793 (E_RNA) where: Base-Base interactions energy: -290.620 where: short stacking energy: -129.832 Base-Backbone interact. energy: 0.021 local terms energy: -137.246274 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -263.112696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.112696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.112696 (E_RNA) where: Base-Base interactions energy: -162.583 where: short stacking energy: -80.260 Base-Backbone interact. energy: -1.198 local terms energy: -99.332113 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -9.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -220.972477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.972477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.972477 (E_RNA) where: Base-Base interactions energy: -130.745 where: short stacking energy: -78.060 Base-Backbone interact. energy: 0.484 local terms energy: -90.711438 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -12.259 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: 339 Temperature: 1.300000 Total energy: -162.236472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.236472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.236472 (E_RNA) where: Base-Base interactions energy: -72.365 where: short stacking energy: -62.663 Base-Backbone interact. energy: -0.032 local terms energy: -89.840189 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -13.535 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: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -133.410392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.410392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.410392 (E_RNA) where: Base-Base interactions energy: -41.627 where: short stacking energy: -41.727 Base-Backbone interact. energy: 0.627 local terms energy: -92.410935 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: 0.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -493.335096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.335096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.335096 (E_RNA) where: Base-Base interactions energy: -333.994 where: short stacking energy: -146.001 Base-Backbone interact. energy: 1.283 local terms energy: -160.624640 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -44.069 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: 340 Temperature: 0.950000 Total energy: -457.962207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.962207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.962207 (E_RNA) where: Base-Base interactions energy: -310.924 where: short stacking energy: -132.375 Base-Backbone interact. energy: -0.112 local terms energy: -146.926148 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -440.547043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.547043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.547043 (E_RNA) where: Base-Base interactions energy: -285.175 where: short stacking energy: -122.479 Base-Backbone interact. energy: -0.734 local terms energy: -154.637846 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -449.791623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.791623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.791623 (E_RNA) where: Base-Base interactions energy: -303.981 where: short stacking energy: -140.272 Base-Backbone interact. energy: -0.088 local terms energy: -145.722601 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -46.844 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: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -426.300023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.300023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.300023 (E_RNA) where: Base-Base interactions energy: -289.572 where: short stacking energy: -125.181 Base-Backbone interact. energy: -0.011 local terms energy: -136.716183 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -410.548287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.548287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.548287 (E_RNA) where: Base-Base interactions energy: -266.737 where: short stacking energy: -108.925 Base-Backbone interact. energy: -0.126 local terms energy: -143.685757 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -38.001 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: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -237.894975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.894975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.894975 (E_RNA) where: Base-Base interactions energy: -122.813 where: short stacking energy: -77.609 Base-Backbone interact. energy: -0.082 local terms energy: -115.000339 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -16.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -235.904367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.904367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.904367 (E_RNA) where: Base-Base interactions energy: -143.899 where: short stacking energy: -72.203 Base-Backbone interact. energy: 0.944 local terms energy: -92.949337 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -6.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -151.372471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.372471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.372471 (E_RNA) where: Base-Base interactions energy: -60.075 where: short stacking energy: -55.984 Base-Backbone interact. energy: 0.750 local terms energy: -92.047915 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -14.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -127.858299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.858299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.858299 (E_RNA) where: Base-Base interactions energy: -53.067 where: short stacking energy: -32.103 Base-Backbone interact. energy: -0.371 local terms energy: -74.421155 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: 2.945 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: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -485.463500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.463500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.463500 (E_RNA) where: Base-Base interactions energy: -322.323 where: short stacking energy: -132.695 Base-Backbone interact. energy: -1.587 local terms energy: -161.553704 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -461.605449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.605449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.605449 (E_RNA) where: Base-Base interactions energy: -313.834 where: short stacking energy: -139.588 Base-Backbone interact. energy: -0.977 local terms energy: -146.794607 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -43.589 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: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -459.329586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.329586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.329586 (E_RNA) where: Base-Base interactions energy: -308.415 where: short stacking energy: -136.595 Base-Backbone interact. energy: -1.106 local terms energy: -149.807632 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -451.855393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.855393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.855393 (E_RNA) where: Base-Base interactions energy: -310.670 where: short stacking energy: -150.309 Base-Backbone interact. energy: -0.019 local terms energy: -141.166710 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -458.297181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.297181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.297181 (E_RNA) where: Base-Base interactions energy: -316.850 where: short stacking energy: -148.269 Base-Backbone interact. energy: -0.004 local terms energy: -141.443244 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -19.419 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: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -405.604944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.604944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.604944 (E_RNA) where: Base-Base interactions energy: -276.114 where: short stacking energy: -111.878 Base-Backbone interact. energy: -1.000 local terms energy: -128.490554 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -27.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -238.104152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.104152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.104152 (E_RNA) where: Base-Base interactions energy: -127.892 where: short stacking energy: -69.458 Base-Backbone interact. energy: -0.591 local terms energy: -109.621729 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -10.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -231.776570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.776570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.776570 (E_RNA) where: Base-Base interactions energy: -119.594 where: short stacking energy: -71.504 Base-Backbone interact. energy: -0.585 local terms energy: -111.597525 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -14.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -168.026433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.026433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.026433 (E_RNA) where: Base-Base interactions energy: -69.451 where: short stacking energy: -62.676 Base-Backbone interact. energy: 0.179 local terms energy: -98.754647 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -8.452 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: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -135.560998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.560998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.560998 (E_RNA) where: Base-Base interactions energy: -57.735 where: short stacking energy: -35.383 Base-Backbone interact. energy: -0.872 local terms energy: -76.954743 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: 4.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -494.451574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.451574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.451574 (E_RNA) where: Base-Base interactions energy: -339.764 where: short stacking energy: -147.343 Base-Backbone interact. energy: -1.697 local terms energy: -152.990851 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -451.429313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.429313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.429313 (E_RNA) where: Base-Base interactions energy: -300.512 where: short stacking energy: -132.254 Base-Backbone interact. energy: -0.875 local terms energy: -150.041945 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -451.770344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.770344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.770344 (E_RNA) where: Base-Base interactions energy: -296.836 where: short stacking energy: -129.581 Base-Backbone interact. energy: -1.037 local terms energy: -153.897520 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -24.800 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: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -441.927616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.927616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.927616 (E_RNA) where: Base-Base interactions energy: -305.807 where: short stacking energy: -130.173 Base-Backbone interact. energy: 2.182 local terms energy: -138.302866 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -397.540217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.540217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.540217 (E_RNA) where: Base-Base interactions energy: -263.648 where: short stacking energy: -110.499 Base-Backbone interact. energy: -0.602 local terms energy: -133.289713 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -438.574705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.574705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.574705 (E_RNA) where: Base-Base interactions energy: -300.664 where: short stacking energy: -132.951 Base-Backbone interact. energy: -0.142 local terms energy: -137.768779 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -229.123428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.123428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.123428 (E_RNA) where: Base-Base interactions energy: -117.597 where: short stacking energy: -61.364 Base-Backbone interact. energy: -1.464 local terms energy: -110.062447 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -14.850 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: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -237.765551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.765551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.765551 (E_RNA) where: Base-Base interactions energy: -134.126 where: short stacking energy: -80.225 Base-Backbone interact. energy: 1.065 local terms energy: -104.704827 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -9.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -147.462468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.462468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.462468 (E_RNA) where: Base-Base interactions energy: -60.420 where: short stacking energy: -50.419 Base-Backbone interact. energy: -1.721 local terms energy: -85.320980 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -15.040 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: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -124.354811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.354811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.354811 (E_RNA) where: Base-Base interactions energy: -36.522 where: short stacking energy: -36.032 Base-Backbone interact. energy: -1.786 local terms energy: -86.047291 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: 0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -488.078085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.078085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.078085 (E_RNA) where: Base-Base interactions energy: -329.772 where: short stacking energy: -147.483 Base-Backbone interact. energy: -0.777 local terms energy: -157.529681 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -461.907866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.907866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.907866 (E_RNA) where: Base-Base interactions energy: -309.201 where: short stacking energy: -139.494 Base-Backbone interact. energy: -0.093 local terms energy: -152.613972 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -18.614 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: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -453.715317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.715317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.715317 (E_RNA) where: Base-Base interactions energy: -299.717 where: short stacking energy: -125.483 Base-Backbone interact. energy: -0.162 local terms energy: -153.836644 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -19.110 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: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -442.272225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.272225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.272225 (E_RNA) where: Base-Base interactions energy: -301.077 where: short stacking energy: -135.847 Base-Backbone interact. energy: -0.116 local terms energy: -141.079320 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -38.126 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: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -419.199936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.199936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.199936 (E_RNA) where: Base-Base interactions energy: -279.637 where: short stacking energy: -123.592 Base-Backbone interact. energy: -0.060 local terms energy: -139.502148 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -436.012786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.012786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.012786 (E_RNA) where: Base-Base interactions energy: -292.553 where: short stacking energy: -129.336 Base-Backbone interact. energy: -0.157 local terms energy: -143.303029 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -23.220 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: 343 Temperature: 1.200000 Total energy: -238.549913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.549913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.549913 (E_RNA) where: Base-Base interactions energy: -133.670 where: short stacking energy: -77.881 Base-Backbone interact. energy: -0.642 local terms energy: -104.237700 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -7.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -239.572002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.572002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.572002 (E_RNA) where: Base-Base interactions energy: -135.576 where: short stacking energy: -64.563 Base-Backbone interact. energy: -0.770 local terms energy: -103.225880 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -9.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -153.136476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.136476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.136476 (E_RNA) where: Base-Base interactions energy: -65.075 where: short stacking energy: -41.567 Base-Backbone interact. energy: 2.182 local terms energy: -90.243158 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -130.757469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.757469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.757469 (E_RNA) where: Base-Base interactions energy: -46.135 where: short stacking energy: -45.482 Base-Backbone interact. energy: -0.915 local terms energy: -83.707702 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -1.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -464.056494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.056494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.056494 (E_RNA) where: Base-Base interactions energy: -309.925 where: short stacking energy: -133.004 Base-Backbone interact. energy: -0.303 local terms energy: -153.828202 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -480.024321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.024321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.024321 (E_RNA) where: Base-Base interactions energy: -327.791 where: short stacking energy: -143.727 Base-Backbone interact. energy: -2.035 local terms energy: -150.197927 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -24.630 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: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -460.870096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.870096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.870096 (E_RNA) where: Base-Base interactions energy: -302.252 where: short stacking energy: -130.549 Base-Backbone interact. energy: -0.084 local terms energy: -158.534205 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -40.601 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: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -444.276383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.276383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.276383 (E_RNA) where: Base-Base interactions energy: -301.692 where: short stacking energy: -135.221 Base-Backbone interact. energy: -0.043 local terms energy: -142.541617 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -21.219 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: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -434.633393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.633393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.633393 (E_RNA) where: Base-Base interactions energy: -304.663 where: short stacking energy: -137.816 Base-Backbone interact. energy: -0.577 local terms energy: -129.393547 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -401.643978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.643978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.643978 (E_RNA) where: Base-Base interactions energy: -272.428 where: short stacking energy: -116.328 Base-Backbone interact. energy: -0.180 local terms energy: -129.035440 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -36.069 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: 344 Temperature: 1.200000 Total energy: -223.921811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.921811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.921811 (E_RNA) where: Base-Base interactions energy: -122.565 where: short stacking energy: -73.849 Base-Backbone interact. energy: -1.487 local terms energy: -99.869320 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -17.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -221.114517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.114517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.114517 (E_RNA) where: Base-Base interactions energy: -125.335 where: short stacking energy: -61.570 Base-Backbone interact. energy: 2.778 local terms energy: -98.557019 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -8.376 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: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -136.722870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.722870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.722870 (E_RNA) where: Base-Base interactions energy: -56.763 where: short stacking energy: -42.759 Base-Backbone interact. energy: 0.454 local terms energy: -80.413511 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: 3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -136.254817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.254817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.254817 (E_RNA) where: Base-Base interactions energy: -53.961 where: short stacking energy: -43.389 Base-Backbone interact. energy: 0.903 local terms energy: -83.197419 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -8.112 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: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -462.707998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.707998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.707998 (E_RNA) where: Base-Base interactions energy: -309.129 where: short stacking energy: -141.111 Base-Backbone interact. energy: -1.361 local terms energy: -152.217790 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -462.450512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.450512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.450512 (E_RNA) where: Base-Base interactions energy: -309.552 where: short stacking energy: -139.397 Base-Backbone interact. energy: -0.099 local terms energy: -152.798910 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -473.347922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.347922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.347922 (E_RNA) where: Base-Base interactions energy: -322.960 where: short stacking energy: -136.852 Base-Backbone interact. energy: -0.905 local terms energy: -149.482484 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -441.150271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.150271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.150271 (E_RNA) where: Base-Base interactions energy: -295.147 where: short stacking energy: -134.329 Base-Backbone interact. energy: -0.598 local terms energy: -145.405651 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -422.079655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.079655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.079655 (E_RNA) where: Base-Base interactions energy: -298.119 where: short stacking energy: -129.182 Base-Backbone interact. energy: -0.005 local terms energy: -123.955678 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -11.574 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -19.545 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: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -397.700304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.700304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.700304 (E_RNA) where: Base-Base interactions energy: -265.715 where: short stacking energy: -117.791 Base-Backbone interact. energy: 2.455 local terms energy: -134.439696 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -19.373 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: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -225.916180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.916180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.916180 (E_RNA) where: Base-Base interactions energy: -137.351 where: short stacking energy: -79.039 Base-Backbone interact. energy: 2.848 local terms energy: -91.413084 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -9.275 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: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -204.119100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.119100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.119100 (E_RNA) where: Base-Base interactions energy: -107.766 where: short stacking energy: -67.505 Base-Backbone interact. energy: -0.253 local terms energy: -96.100457 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -16.163 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: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -141.902119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.902119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.902119 (E_RNA) where: Base-Base interactions energy: -54.322 where: short stacking energy: -30.980 Base-Backbone interact. energy: 0.001 local terms energy: -87.581476 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: 2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -139.899075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.899075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.899075 (E_RNA) where: Base-Base interactions energy: -49.023 where: short stacking energy: -42.863 Base-Backbone interact. energy: -0.345 local terms energy: -90.531318 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -6.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -476.233765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.233765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.233765 (E_RNA) where: Base-Base interactions energy: -322.767 where: short stacking energy: -147.848 Base-Backbone interact. energy: -0.102 local terms energy: -153.363903 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -43.258 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: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -462.788328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.788328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.788328 (E_RNA) where: Base-Base interactions energy: -307.812 where: short stacking energy: -142.773 Base-Backbone interact. energy: -0.005 local terms energy: -154.971698 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -478.238866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.238866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.238866 (E_RNA) where: Base-Base interactions energy: -328.478 where: short stacking energy: -140.892 Base-Backbone interact. energy: -0.273 local terms energy: -149.488455 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -43.038 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: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -454.741054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.741054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.741054 (E_RNA) where: Base-Base interactions energy: -309.001 where: short stacking energy: -146.260 Base-Backbone interact. energy: -0.071 local terms energy: -145.669613 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -443.610034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.610034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.610034 (E_RNA) where: Base-Base interactions energy: -300.798 where: short stacking energy: -140.584 Base-Backbone interact. energy: -0.246 local terms energy: -142.566149 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -394.608958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.608958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.608958 (E_RNA) where: Base-Base interactions energy: -263.542 where: short stacking energy: -111.196 Base-Backbone interact. energy: -0.821 local terms energy: -130.246589 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -209.476717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.476717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.476717 (E_RNA) where: Base-Base interactions energy: -119.155 where: short stacking energy: -62.706 Base-Backbone interact. energy: -0.416 local terms energy: -89.905532 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -0.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -215.256769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.256769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.256769 (E_RNA) where: Base-Base interactions energy: -119.366 where: short stacking energy: -64.810 Base-Backbone interact. energy: 0.031 local terms energy: -95.921959 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -6.621 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: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -138.970635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.970635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.970635 (E_RNA) where: Base-Base interactions energy: -57.468 where: short stacking energy: -41.216 Base-Backbone interact. energy: -0.863 local terms energy: -80.640346 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -5.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -136.048176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.048176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.048176 (E_RNA) where: Base-Base interactions energy: -43.461 where: short stacking energy: -42.896 Base-Backbone interact. energy: -0.146 local terms energy: -92.441379 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -474.064935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.064935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.064935 (E_RNA) where: Base-Base interactions energy: -320.589 where: short stacking energy: -145.481 Base-Backbone interact. energy: -0.010 local terms energy: -153.466217 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -44.156 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: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -475.864557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.864557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.864557 (E_RNA) where: Base-Base interactions energy: -330.552 where: short stacking energy: -142.593 Base-Backbone interact. energy: -0.231 local terms energy: -145.081663 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -39.877 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: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -467.389265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.389265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.389265 (E_RNA) where: Base-Base interactions energy: -312.986 where: short stacking energy: -147.218 Base-Backbone interact. energy: -0.123 local terms energy: -154.280078 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -44.429 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: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -443.355860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.355860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.355860 (E_RNA) where: Base-Base interactions energy: -296.784 where: short stacking energy: -136.035 Base-Backbone interact. energy: -0.189 local terms energy: -146.383383 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -440.063248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.063248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.063248 (E_RNA) where: Base-Base interactions energy: -310.815 where: short stacking energy: -138.080 Base-Backbone interact. energy: 0.161 local terms energy: -129.409644 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -415.793419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.793419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.793419 (E_RNA) where: Base-Base interactions energy: -281.004 where: short stacking energy: -129.856 Base-Backbone interact. energy: -0.388 local terms energy: -134.401295 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -239.697492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.697492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.697492 (E_RNA) where: Base-Base interactions energy: -135.858 where: short stacking energy: -76.940 Base-Backbone interact. energy: -0.380 local terms energy: -103.459652 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -20.888 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: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -209.573857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.573857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.573857 (E_RNA) where: Base-Base interactions energy: -112.426 where: short stacking energy: -68.999 Base-Backbone interact. energy: -0.310 local terms energy: -96.837813 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -18.553 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: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -137.939915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.939915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.939915 (E_RNA) where: Base-Base interactions energy: -58.670 where: short stacking energy: -46.946 Base-Backbone interact. energy: -0.242 local terms energy: -79.027592 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -0.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -139.029839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.029839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.029839 (E_RNA) where: Base-Base interactions energy: -50.929 where: short stacking energy: -49.316 Base-Backbone interact. energy: -0.217 local terms energy: -87.884031 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -3.508 tors. eta vs tors. theta energy: -8.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -491.049337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.049337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.049337 (E_RNA) where: Base-Base interactions energy: -338.670 where: short stacking energy: -144.354 Base-Backbone interact. energy: -0.290 local terms energy: -152.089473 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -18.536 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: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -470.148946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.148946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.148946 (E_RNA) where: Base-Base interactions energy: -317.538 where: short stacking energy: -139.030 Base-Backbone interact. energy: -0.045 local terms energy: -152.565022 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -21.948 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: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -445.145890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.145890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.145890 (E_RNA) where: Base-Base interactions energy: -306.515 where: short stacking energy: -141.268 Base-Backbone interact. energy: -0.220 local terms energy: -138.410436 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -42.343 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: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -431.596129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.596129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.596129 (E_RNA) where: Base-Base interactions energy: -286.471 where: short stacking energy: -116.714 Base-Backbone interact. energy: -0.721 local terms energy: -144.403689 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -427.588448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.588448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.588448 (E_RNA) where: Base-Base interactions energy: -281.714 where: short stacking energy: -122.264 Base-Backbone interact. energy: -0.481 local terms energy: -145.393289 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -412.358525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.358525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.358525 (E_RNA) where: Base-Base interactions energy: -280.356 where: short stacking energy: -122.439 Base-Backbone interact. energy: -0.460 local terms energy: -131.542696 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -19.923 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: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -229.779369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.779369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.779369 (E_RNA) where: Base-Base interactions energy: -124.628 where: short stacking energy: -74.587 Base-Backbone interact. energy: -0.225 local terms energy: -104.926349 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -10.563 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: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -227.599300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.599300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.599300 (E_RNA) where: Base-Base interactions energy: -135.239 where: short stacking energy: -64.395 Base-Backbone interact. energy: 0.133 local terms energy: -92.493654 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -7.200 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: 348 Temperature: 1.300000 Total energy: -145.943026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.943026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.943026 (E_RNA) where: Base-Base interactions energy: -58.588 where: short stacking energy: -38.863 Base-Backbone interact. energy: 2.189 local terms energy: -89.544069 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -0.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -145.104065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.104065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.104065 (E_RNA) where: Base-Base interactions energy: -52.671 where: short stacking energy: -38.462 Base-Backbone interact. energy: 0.067 local terms energy: -92.499222 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -6.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -492.148372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.148372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.148372 (E_RNA) where: Base-Base interactions energy: -339.989 where: short stacking energy: -147.471 Base-Backbone interact. energy: -0.468 local terms energy: -151.691421 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -459.751371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.751371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.751371 (E_RNA) where: Base-Base interactions energy: -306.305 where: short stacking energy: -140.740 Base-Backbone interact. energy: -1.301 local terms energy: -152.145088 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -457.080276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.080276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.080276 (E_RNA) where: Base-Base interactions energy: -310.458 where: short stacking energy: -141.337 Base-Backbone interact. energy: -0.001 local terms energy: -146.620544 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -42.679 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: 349 Temperature: 1.050000 Total energy: -450.718386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.718386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.718386 (E_RNA) where: Base-Base interactions energy: -299.133 where: short stacking energy: -127.885 Base-Backbone interact. energy: 0.619 local terms energy: -152.204190 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -409.803546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.803546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.803546 (E_RNA) where: Base-Base interactions energy: -278.719 where: short stacking energy: -121.265 Base-Backbone interact. energy: -0.912 local terms energy: -130.172504 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -412.041453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.041453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.041453 (E_RNA) where: Base-Base interactions energy: -265.511 where: short stacking energy: -116.649 Base-Backbone interact. energy: -0.581 local terms energy: -145.949097 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -223.721983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.721983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.721983 (E_RNA) where: Base-Base interactions energy: -128.874 where: short stacking energy: -72.239 Base-Backbone interact. energy: -0.264 local terms energy: -94.584498 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -13.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -218.221988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.221988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.221988 (E_RNA) where: Base-Base interactions energy: -115.659 where: short stacking energy: -63.830 Base-Backbone interact. energy: -0.209 local terms energy: -102.353429 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -14.628 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: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -163.659180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.659180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.659180 (E_RNA) where: Base-Base interactions energy: -72.741 where: short stacking energy: -52.503 Base-Backbone interact. energy: -1.007 local terms energy: -89.910600 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -127.531978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.531978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.531978 (E_RNA) where: Base-Base interactions energy: -51.994 where: short stacking energy: -42.676 Base-Backbone interact. energy: 5.167 local terms energy: -80.704835 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -3.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -480.380693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.380693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.380693 (E_RNA) where: Base-Base interactions energy: -328.419 where: short stacking energy: -140.594 Base-Backbone interact. energy: -0.294 local terms energy: -151.666784 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -442.044039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.044039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.044039 (E_RNA) where: Base-Base interactions energy: -289.140 where: short stacking energy: -129.837 Base-Backbone interact. energy: -0.509 local terms energy: -152.395084 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -464.299200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.299200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.299200 (E_RNA) where: Base-Base interactions energy: -321.103 where: short stacking energy: -148.681 Base-Backbone interact. energy: -0.646 local terms energy: -142.550541 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -20.609 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: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -452.844141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.844141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.844141 (E_RNA) where: Base-Base interactions energy: -308.564 where: short stacking energy: -145.897 Base-Backbone interact. energy: 0.334 local terms energy: -144.613622 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -425.966352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.966352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.966352 (E_RNA) where: Base-Base interactions energy: -295.888 where: short stacking energy: -133.643 Base-Backbone interact. energy: -0.185 local terms energy: -129.893480 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -412.294407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.294407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.294407 (E_RNA) where: Base-Base interactions energy: -273.283 where: short stacking energy: -122.600 Base-Backbone interact. energy: -0.134 local terms energy: -138.877393 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -234.608818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.608818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.608818 (E_RNA) where: Base-Base interactions energy: -137.843 where: short stacking energy: -78.166 Base-Backbone interact. energy: 0.060 local terms energy: -96.825889 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -14.978 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: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -224.639184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.639184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.639184 (E_RNA) where: Base-Base interactions energy: -121.917 where: short stacking energy: -64.473 Base-Backbone interact. energy: 2.191 local terms energy: -104.913137 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -13.235 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: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -129.713784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.713784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.713784 (E_RNA) where: Base-Base interactions energy: -55.083 where: short stacking energy: -49.436 Base-Backbone interact. energy: 5.904 local terms energy: -80.534293 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -18.663 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: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -129.176118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.176118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.176118 (E_RNA) where: Base-Base interactions energy: -59.561 where: short stacking energy: -42.825 Base-Backbone interact. energy: 1.989 local terms energy: -71.604248 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -9.332 flat angles P-C4'-P energy: -16.809 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: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -481.471170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.471170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.471170 (E_RNA) where: Base-Base interactions energy: -331.915 where: short stacking energy: -136.034 Base-Backbone interact. energy: -0.453 local terms energy: -149.103496 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -478.319242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.319242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.319242 (E_RNA) where: Base-Base interactions energy: -320.382 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.047 local terms energy: -157.890459 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -453.533742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.533742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.533742 (E_RNA) where: Base-Base interactions energy: -305.727 where: short stacking energy: -146.755 Base-Backbone interact. energy: -0.002 local terms energy: -147.804940 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -448.038672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.038672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.038672 (E_RNA) where: Base-Base interactions energy: -303.907 where: short stacking energy: -135.247 Base-Backbone interact. energy: -0.408 local terms energy: -143.723510 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -23.453 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: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -423.843542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.843542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.843542 (E_RNA) where: Base-Base interactions energy: -282.717 where: short stacking energy: -126.460 Base-Backbone interact. energy: -0.224 local terms energy: -140.902752 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -425.421430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.421430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.421430 (E_RNA) where: Base-Base interactions energy: -278.619 where: short stacking energy: -121.404 Base-Backbone interact. energy: -0.244 local terms energy: -146.558047 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -23.051 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: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -238.709870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.709870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.709870 (E_RNA) where: Base-Base interactions energy: -138.010 where: short stacking energy: -71.113 Base-Backbone interact. energy: 1.909 local terms energy: -102.609192 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -10.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -215.640629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.640629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.640629 (E_RNA) where: Base-Base interactions energy: -111.872 where: short stacking energy: -59.708 Base-Backbone interact. energy: -0.147 local terms energy: -103.621829 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -10.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -155.376040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.376040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.376040 (E_RNA) where: Base-Base interactions energy: -60.404 where: short stacking energy: -59.088 Base-Backbone interact. energy: -0.859 local terms energy: -94.113105 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -7.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -133.456576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.456576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.456576 (E_RNA) where: Base-Base interactions energy: -54.344 where: short stacking energy: -45.949 Base-Backbone interact. energy: -0.141 local terms energy: -78.971246 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -12.542 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: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -484.498639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.498639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.498639 (E_RNA) where: Base-Base interactions energy: -346.178 where: short stacking energy: -152.564 Base-Backbone interact. energy: -0.384 local terms energy: -137.937110 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -470.174912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.174912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.174912 (E_RNA) where: Base-Base interactions energy: -314.408 where: short stacking energy: -150.001 Base-Backbone interact. energy: -0.053 local terms energy: -155.713619 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -47.441 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: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -464.497732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.497732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.497732 (E_RNA) where: Base-Base interactions energy: -310.698 where: short stacking energy: -141.622 Base-Backbone interact. energy: -0.182 local terms energy: -153.617438 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -20.058 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: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -427.581797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.581797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.581797 (E_RNA) where: Base-Base interactions energy: -288.133 where: short stacking energy: -138.460 Base-Backbone interact. energy: -0.229 local terms energy: -139.219893 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -441.187285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.187285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.187285 (E_RNA) where: Base-Base interactions energy: -296.629 where: short stacking energy: -128.492 Base-Backbone interact. energy: -0.030 local terms energy: -144.528112 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -420.771353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.771353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.771353 (E_RNA) where: Base-Base interactions energy: -278.437 where: short stacking energy: -111.489 Base-Backbone interact. energy: 0.774 local terms energy: -143.108841 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -222.116007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.116007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.116007 (E_RNA) where: Base-Base interactions energy: -132.233 where: short stacking energy: -67.576 Base-Backbone interact. energy: -0.914 local terms energy: -88.968563 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -3.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -215.850697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.850697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.850697 (E_RNA) where: Base-Base interactions energy: -117.609 where: short stacking energy: -67.076 Base-Backbone interact. energy: 2.267 local terms energy: -100.508429 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -13.262 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: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -151.530089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.530089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.530089 (E_RNA) where: Base-Base interactions energy: -60.407 where: short stacking energy: -46.000 Base-Backbone interact. energy: 1.147 local terms energy: -92.269794 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -6.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -132.114969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.114969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.114969 (E_RNA) where: Base-Base interactions energy: -34.988 where: short stacking energy: -35.588 Base-Backbone interact. energy: 0.228 local terms energy: -97.354457 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -8.301 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: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -487.427885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.427885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.427885 (E_RNA) where: Base-Base interactions energy: -329.557 where: short stacking energy: -144.304 Base-Backbone interact. energy: -0.392 local terms energy: -157.478374 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -465.136045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.136045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.136045 (E_RNA) where: Base-Base interactions energy: -307.933 where: short stacking energy: -140.808 Base-Backbone interact. energy: -0.765 local terms energy: -156.438232 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -459.937906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.937906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.937906 (E_RNA) where: Base-Base interactions energy: -302.696 where: short stacking energy: -143.369 Base-Backbone interact. energy: -0.728 local terms energy: -156.513791 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -23.442 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: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -451.464067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.464067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.464067 (E_RNA) where: Base-Base interactions energy: -301.600 where: short stacking energy: -131.381 Base-Backbone interact. energy: 0.376 local terms energy: -150.239997 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -437.669332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.669332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.669332 (E_RNA) where: Base-Base interactions energy: -302.142 where: short stacking energy: -139.764 Base-Backbone interact. energy: -0.211 local terms energy: -135.316389 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -419.377229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.377229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.377229 (E_RNA) where: Base-Base interactions energy: -277.906 where: short stacking energy: -132.909 Base-Backbone interact. energy: -0.012 local terms energy: -141.458666 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -215.784912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.784912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.784912 (E_RNA) where: Base-Base interactions energy: -111.173 where: short stacking energy: -71.363 Base-Backbone interact. energy: -0.448 local terms energy: -104.164537 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -10.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -193.976717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.976717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.976717 (E_RNA) where: Base-Base interactions energy: -100.085 where: short stacking energy: -56.955 Base-Backbone interact. energy: 0.066 local terms energy: -93.957930 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -4.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -143.499863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.499863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.499863 (E_RNA) where: Base-Base interactions energy: -58.693 where: short stacking energy: -57.329 Base-Backbone interact. energy: 2.233 local terms energy: -87.039657 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -5.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -143.219146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.219146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.219146 (E_RNA) where: Base-Base interactions energy: -55.883 where: short stacking energy: -41.343 Base-Backbone interact. energy: -0.026 local terms energy: -87.309623 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: 4.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -482.527659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.527659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.527659 (E_RNA) where: Base-Base interactions energy: -327.426 where: short stacking energy: -143.747 Base-Backbone interact. energy: -0.775 local terms energy: -154.326664 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -469.843055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.843055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.843055 (E_RNA) where: Base-Base interactions energy: -316.765 where: short stacking energy: -139.998 Base-Backbone interact. energy: -0.640 local terms energy: -152.438110 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -44.278 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: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -475.002402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.002402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.002402 (E_RNA) where: Base-Base interactions energy: -332.475 where: short stacking energy: -154.042 Base-Backbone interact. energy: -0.016 local terms energy: -142.511375 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -452.253971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.253971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.253971 (E_RNA) where: Base-Base interactions energy: -303.706 where: short stacking energy: -138.397 Base-Backbone interact. energy: -0.649 local terms energy: -147.899436 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -43.543 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: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -425.440518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.440518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.440518 (E_RNA) where: Base-Base interactions energy: -282.824 where: short stacking energy: -124.104 Base-Backbone interact. energy: -0.222 local terms energy: -142.394388 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -17.425 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: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -422.511719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.511719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.511719 (E_RNA) where: Base-Base interactions energy: -273.771 where: short stacking energy: -116.363 Base-Backbone interact. energy: -0.046 local terms energy: -148.694106 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -199.383813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.383813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.383813 (E_RNA) where: Base-Base interactions energy: -114.251 where: short stacking energy: -65.403 Base-Backbone interact. energy: 4.663 local terms energy: -89.795848 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -8.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -210.190044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.190044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.190044 (E_RNA) where: Base-Base interactions energy: -111.353 where: short stacking energy: -62.889 Base-Backbone interact. energy: -0.395 local terms energy: -98.442290 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -6.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -142.222688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.222688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.222688 (E_RNA) where: Base-Base interactions energy: -54.527 where: short stacking energy: -38.734 Base-Backbone interact. energy: 0.115 local terms energy: -87.810524 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -0.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -134.400332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.400332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.400332 (E_RNA) where: Base-Base interactions energy: -44.913 where: short stacking energy: -45.432 Base-Backbone interact. energy: -0.268 local terms energy: -89.218992 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -5.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -492.974549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.974549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.974549 (E_RNA) where: Base-Base interactions energy: -337.366 where: short stacking energy: -141.420 Base-Backbone interact. energy: -0.205 local terms energy: -155.403795 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -21.756 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: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -460.080843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.080843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.080843 (E_RNA) where: Base-Base interactions energy: -310.022 where: short stacking energy: -137.985 Base-Backbone interact. energy: -0.736 local terms energy: -149.323279 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -459.893506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.893506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.893506 (E_RNA) where: Base-Base interactions energy: -309.382 where: short stacking energy: -139.445 Base-Backbone interact. energy: -0.497 local terms energy: -150.014876 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -448.212762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.212762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.212762 (E_RNA) where: Base-Base interactions energy: -302.158 where: short stacking energy: -136.204 Base-Backbone interact. energy: 0.183 local terms energy: -146.237870 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -21.130 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: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -442.397373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.397373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.397373 (E_RNA) where: Base-Base interactions energy: -311.484 where: short stacking energy: -129.810 Base-Backbone interact. energy: -0.122 local terms energy: -130.791543 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -432.175782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.175782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.175782 (E_RNA) where: Base-Base interactions energy: -290.308 where: short stacking energy: -142.798 Base-Backbone interact. energy: 0.396 local terms energy: -142.263756 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -263.278622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.278622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.278622 (E_RNA) where: Base-Base interactions energy: -171.041 where: short stacking energy: -79.193 Base-Backbone interact. energy: -0.401 local terms energy: -91.836725 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -10.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -172.878729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.878729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.878729 (E_RNA) where: Base-Base interactions energy: -72.358 where: short stacking energy: -41.585 Base-Backbone interact. energy: -0.501 local terms energy: -100.019569 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -4.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -244.231590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.231590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.231590 (E_RNA) where: Base-Base interactions energy: -145.771 where: short stacking energy: -65.714 Base-Backbone interact. energy: -0.181 local terms energy: -98.279463 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -9.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -122.856654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.856654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.856654 (E_RNA) where: Base-Base interactions energy: -45.674 where: short stacking energy: -36.275 Base-Backbone interact. energy: -1.145 local terms energy: -76.037925 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: 5.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -484.434403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.434403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.434403 (E_RNA) where: Base-Base interactions energy: -326.844 where: short stacking energy: -137.374 Base-Backbone interact. energy: -0.440 local terms energy: -157.150875 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -40.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -459.103127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.103127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.103127 (E_RNA) where: Base-Base interactions energy: -302.568 where: short stacking energy: -131.583 Base-Backbone interact. energy: -0.005 local terms energy: -156.530623 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -442.106050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.106050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.106050 (E_RNA) where: Base-Base interactions energy: -299.087 where: short stacking energy: -130.100 Base-Backbone interact. energy: -0.476 local terms energy: -142.543608 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -453.902701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.902701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.902701 (E_RNA) where: Base-Base interactions energy: -311.903 where: short stacking energy: -144.570 Base-Backbone interact. energy: -0.275 local terms energy: -141.725104 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -447.894999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.894999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.894999 (E_RNA) where: Base-Base interactions energy: -311.086 where: short stacking energy: -137.048 Base-Backbone interact. energy: 0.731 local terms energy: -137.539937 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -409.266379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.266379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.266379 (E_RNA) where: Base-Base interactions energy: -284.669 where: short stacking energy: -119.978 Base-Backbone interact. energy: -1.343 local terms energy: -123.254588 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -254.344724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.344724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.344724 (E_RNA) where: Base-Base interactions energy: -146.124 where: short stacking energy: -70.165 Base-Backbone interact. energy: -0.135 local terms energy: -108.085682 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -13.740 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: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -154.863425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.863425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.863425 (E_RNA) where: Base-Base interactions energy: -64.858 where: short stacking energy: -53.714 Base-Backbone interact. energy: -1.429 local terms energy: -88.576207 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -5.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -209.318646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.318646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.318646 (E_RNA) where: Base-Base interactions energy: -117.687 where: short stacking energy: -67.029 Base-Backbone interact. energy: -0.464 local terms energy: -91.167113 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -5.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -138.114839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.114839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.114839 (E_RNA) where: Base-Base interactions energy: -54.260 where: short stacking energy: -30.474 Base-Backbone interact. energy: -0.489 local terms energy: -83.365410 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: 2.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -501.721834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.721834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.721834 (E_RNA) where: Base-Base interactions energy: -338.757 where: short stacking energy: -151.091 Base-Backbone interact. energy: -0.211 local terms energy: -162.753431 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -445.193771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.193771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.193771 (E_RNA) where: Base-Base interactions energy: -303.651 where: short stacking energy: -132.330 Base-Backbone interact. energy: -0.824 local terms energy: -140.718447 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -17.691 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: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -468.040348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.040348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.040348 (E_RNA) where: Base-Base interactions energy: -313.179 where: short stacking energy: -139.038 Base-Backbone interact. energy: -0.101 local terms energy: -154.760440 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -446.902020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.902020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.902020 (E_RNA) where: Base-Base interactions energy: -297.398 where: short stacking energy: -133.681 Base-Backbone interact. energy: -0.503 local terms energy: -149.000258 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -44.284 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: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -431.393192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.393192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.393192 (E_RNA) where: Base-Base interactions energy: -294.323 where: short stacking energy: -136.371 Base-Backbone interact. energy: -0.241 local terms energy: -136.829397 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -42.668 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: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -417.137220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.137220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.137220 (E_RNA) where: Base-Base interactions energy: -281.052 where: short stacking energy: -135.720 Base-Backbone interact. energy: -0.293 local terms energy: -135.792217 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -240.987444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.987444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.987444 (E_RNA) where: Base-Base interactions energy: -132.806 where: short stacking energy: -67.078 Base-Backbone interact. energy: 0.175 local terms energy: -108.357239 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -14.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -224.520280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.520280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.520280 (E_RNA) where: Base-Base interactions energy: -126.509 where: short stacking energy: -64.569 Base-Backbone interact. energy: -0.880 local terms energy: -97.130870 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -8.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -157.177660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.177660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.177660 (E_RNA) where: Base-Base interactions energy: -61.869 where: short stacking energy: -40.359 Base-Backbone interact. energy: -0.143 local terms energy: -95.166057 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: 2.969 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: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -139.757784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.757784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.757784 (E_RNA) where: Base-Base interactions energy: -62.798 where: short stacking energy: -41.771 Base-Backbone interact. energy: -0.648 local terms energy: -76.312073 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: 0.711 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: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -485.839169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.839169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.839169 (E_RNA) where: Base-Base interactions energy: -331.944 where: short stacking energy: -138.555 Base-Backbone interact. energy: -0.591 local terms energy: -153.304330 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -40.330 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: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -456.881933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.881933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.881933 (E_RNA) where: Base-Base interactions energy: -310.112 where: short stacking energy: -129.455 Base-Backbone interact. energy: -0.167 local terms energy: -146.602827 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -39.614 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: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -466.112816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.112816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.112816 (E_RNA) where: Base-Base interactions energy: -311.028 where: short stacking energy: -147.343 Base-Backbone interact. energy: -0.018 local terms energy: -155.067538 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -443.962392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.962392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.962392 (E_RNA) where: Base-Base interactions energy: -300.056 where: short stacking energy: -128.905 Base-Backbone interact. energy: -0.451 local terms energy: -143.454945 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -444.988182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.988182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.988182 (E_RNA) where: Base-Base interactions energy: -295.138 where: short stacking energy: -124.177 Base-Backbone interact. energy: 0.086 local terms energy: -149.935947 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -40.005 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: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -444.066368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.066368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.066368 (E_RNA) where: Base-Base interactions energy: -297.585 where: short stacking energy: -129.822 Base-Backbone interact. energy: -0.097 local terms energy: -146.384720 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -230.940237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.940237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.940237 (E_RNA) where: Base-Base interactions energy: -137.301 where: short stacking energy: -71.069 Base-Backbone interact. energy: -0.807 local terms energy: -92.832083 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -3.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -240.820214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.820214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.820214 (E_RNA) where: Base-Base interactions energy: -134.949 where: short stacking energy: -79.858 Base-Backbone interact. energy: -0.422 local terms energy: -105.448926 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -21.618 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: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -155.397735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.397735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.397735 (E_RNA) where: Base-Base interactions energy: -64.864 where: short stacking energy: -60.395 Base-Backbone interact. energy: 0.510 local terms energy: -91.043791 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -7.792 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: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -142.990673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.990673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.990673 (E_RNA) where: Base-Base interactions energy: -51.857 where: short stacking energy: -27.728 Base-Backbone interact. energy: -0.328 local terms energy: -90.805888 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -2.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -497.645054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.645054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.645054 (E_RNA) where: Base-Base interactions energy: -342.186 where: short stacking energy: -145.998 Base-Backbone interact. energy: 2.400 local terms energy: -157.859013 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -470.153904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.153904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.153904 (E_RNA) where: Base-Base interactions energy: -322.022 where: short stacking energy: -148.897 Base-Backbone interact. energy: -0.011 local terms energy: -148.121345 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -442.520026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.520026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.520026 (E_RNA) where: Base-Base interactions energy: -303.997 where: short stacking energy: -129.727 Base-Backbone interact. energy: -0.225 local terms energy: -138.298070 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -450.664704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.664704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.664704 (E_RNA) where: Base-Base interactions energy: -294.375 where: short stacking energy: -136.440 Base-Backbone interact. energy: -0.710 local terms energy: -155.580404 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -433.356289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.356289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.356289 (E_RNA) where: Base-Base interactions energy: -299.820 where: short stacking energy: -134.574 Base-Backbone interact. energy: -0.264 local terms energy: -133.272931 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -38.619 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: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -435.643492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.643492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.643492 (E_RNA) where: Base-Base interactions energy: -296.071 where: short stacking energy: -126.713 Base-Backbone interact. energy: -0.121 local terms energy: -139.451263 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -37.705 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: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -251.295156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.295156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.295156 (E_RNA) where: Base-Base interactions energy: -149.252 where: short stacking energy: -61.942 Base-Backbone interact. energy: 0.625 local terms energy: -102.667866 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -16.174 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: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -224.388933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.388933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.388933 (E_RNA) where: Base-Base interactions energy: -122.892 where: short stacking energy: -69.876 Base-Backbone interact. energy: -0.286 local terms energy: -101.211184 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -13.254 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: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -159.110689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.110689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.110689 (E_RNA) where: Base-Base interactions energy: -63.913 where: short stacking energy: -38.139 Base-Backbone interact. energy: -0.034 local terms energy: -95.163766 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -8.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -138.161272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.161272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.161272 (E_RNA) where: Base-Base interactions energy: -61.342 where: short stacking energy: -56.745 Base-Backbone interact. energy: -0.435 local terms energy: -76.384190 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -7.616 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: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -488.004908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.004908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.004908 (E_RNA) where: Base-Base interactions energy: -329.243 where: short stacking energy: -144.835 Base-Backbone interact. energy: -0.240 local terms energy: -158.522525 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -473.003275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.003275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.003275 (E_RNA) where: Base-Base interactions energy: -316.895 where: short stacking energy: -157.630 Base-Backbone interact. energy: -1.066 local terms energy: -155.042045 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -448.284385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.284385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.284385 (E_RNA) where: Base-Base interactions energy: -306.258 where: short stacking energy: -139.399 Base-Backbone interact. energy: -0.026 local terms energy: -142.001214 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -445.876726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.876726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.876726 (E_RNA) where: Base-Base interactions energy: -298.670 where: short stacking energy: -138.704 Base-Backbone interact. energy: -0.248 local terms energy: -146.958783 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -40.105 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: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -429.672987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.672987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.672987 (E_RNA) where: Base-Base interactions energy: -294.350 where: short stacking energy: -122.243 Base-Backbone interact. energy: -0.899 local terms energy: -134.423941 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -426.231222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.231222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.231222 (E_RNA) where: Base-Base interactions energy: -294.157 where: short stacking energy: -130.048 Base-Backbone interact. energy: -0.187 local terms energy: -131.887068 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -253.293756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.293756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.293756 (E_RNA) where: Base-Base interactions energy: -147.017 where: short stacking energy: -76.308 Base-Backbone interact. energy: -0.460 local terms energy: -105.817628 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -12.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -214.357453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.357453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.357453 (E_RNA) where: Base-Base interactions energy: -108.778 where: short stacking energy: -67.027 Base-Backbone interact. energy: -0.081 local terms energy: -105.498439 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -6.128 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: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -140.825027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.825027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.825027 (E_RNA) where: Base-Base interactions energy: -37.350 where: short stacking energy: -35.569 Base-Backbone interact. energy: -0.780 local terms energy: -102.694315 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -137.400423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.400423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.400423 (E_RNA) where: Base-Base interactions energy: -59.787 where: short stacking energy: -49.942 Base-Backbone interact. energy: 1.213 local terms energy: -78.826639 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -0.666 tors. eta vs tors. theta energy: -4.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -488.589865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.589865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.589865 (E_RNA) where: Base-Base interactions energy: -334.398 where: short stacking energy: -140.475 Base-Backbone interact. energy: -0.461 local terms energy: -153.731229 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -470.293445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.293445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.293445 (E_RNA) where: Base-Base interactions energy: -319.200 where: short stacking energy: -149.786 Base-Backbone interact. energy: -0.004 local terms energy: -151.089219 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -455.098636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.098636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.098636 (E_RNA) where: Base-Base interactions energy: -308.365 where: short stacking energy: -141.999 Base-Backbone interact. energy: -0.016 local terms energy: -146.718562 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -436.817764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.817764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.817764 (E_RNA) where: Base-Base interactions energy: -289.477 where: short stacking energy: -127.023 Base-Backbone interact. energy: -1.280 local terms energy: -146.060429 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -38.060 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: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -419.802212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.802212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.802212 (E_RNA) where: Base-Base interactions energy: -288.996 where: short stacking energy: -128.880 Base-Backbone interact. energy: -0.123 local terms energy: -130.683182 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -17.310 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: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -427.898717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.898717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.898717 (E_RNA) where: Base-Base interactions energy: -283.694 where: short stacking energy: -121.012 Base-Backbone interact. energy: -0.708 local terms energy: -143.496464 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -235.435855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.435855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.435855 (E_RNA) where: Base-Base interactions energy: -143.938 where: short stacking energy: -83.107 Base-Backbone interact. energy: -0.070 local terms energy: -91.427759 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -10.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -215.218198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.218198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.218198 (E_RNA) where: Base-Base interactions energy: -120.873 where: short stacking energy: -62.291 Base-Backbone interact. energy: 0.012 local terms energy: -94.356621 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -6.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -150.135892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.135892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.135892 (E_RNA) where: Base-Base interactions energy: -73.158 where: short stacking energy: -56.161 Base-Backbone interact. energy: -0.189 local terms energy: -76.788394 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -7.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -150.250938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.250938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.250938 (E_RNA) where: Base-Base interactions energy: -59.646 where: short stacking energy: -43.737 Base-Backbone interact. energy: 0.793 local terms energy: -91.398422 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -3.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -490.810690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.810690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.810690 (E_RNA) where: Base-Base interactions energy: -341.820 where: short stacking energy: -139.623 Base-Backbone interact. energy: -1.025 local terms energy: -147.966546 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -472.629538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.629538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.629538 (E_RNA) where: Base-Base interactions energy: -317.223 where: short stacking energy: -143.945 Base-Backbone interact. energy: -0.101 local terms energy: -155.305532 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -443.999616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.999616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.999616 (E_RNA) where: Base-Base interactions energy: -304.405 where: short stacking energy: -130.967 Base-Backbone interact. energy: -0.498 local terms energy: -139.097216 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -20.755 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: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -452.346291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.346291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.346291 (E_RNA) where: Base-Base interactions energy: -304.421 where: short stacking energy: -144.066 Base-Backbone interact. energy: -1.073 local terms energy: -146.852223 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -21.740 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: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -432.321560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.321560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.321560 (E_RNA) where: Base-Base interactions energy: -290.007 where: short stacking energy: -134.076 Base-Backbone interact. energy: -0.081 local terms energy: -142.233756 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -18.520 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: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -433.377578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.377578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.377578 (E_RNA) where: Base-Base interactions energy: -295.226 where: short stacking energy: -132.076 Base-Backbone interact. energy: 1.206 local terms energy: -139.357966 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -219.398818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.398818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.398818 (E_RNA) where: Base-Base interactions energy: -122.247 where: short stacking energy: -72.137 Base-Backbone interact. energy: -0.433 local terms energy: -96.719527 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -19.807 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: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -208.653718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.653718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.653718 (E_RNA) where: Base-Base interactions energy: -112.550 where: short stacking energy: -69.877 Base-Backbone interact. energy: -1.529 local terms energy: -94.574961 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -136.330629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.330629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.330629 (E_RNA) where: Base-Base interactions energy: -48.230 where: short stacking energy: -35.560 Base-Backbone interact. energy: -0.455 local terms energy: -87.645249 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: 6.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -156.665130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.665130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.665130 (E_RNA) where: Base-Base interactions energy: -72.716 where: short stacking energy: -51.892 Base-Backbone interact. energy: -1.421 local terms energy: -82.528183 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -492.207210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.207210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.207210 (E_RNA) where: Base-Base interactions energy: -339.079 where: short stacking energy: -135.301 Base-Backbone interact. energy: -0.425 local terms energy: -152.702803 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -19.629 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: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -473.391889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.391889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.391889 (E_RNA) where: Base-Base interactions energy: -320.266 where: short stacking energy: -149.205 Base-Backbone interact. energy: -0.004 local terms energy: -153.121751 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -440.727842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.727842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.727842 (E_RNA) where: Base-Base interactions energy: -302.336 where: short stacking energy: -129.307 Base-Backbone interact. energy: 1.599 local terms energy: -139.991723 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -445.366518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.366518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.366518 (E_RNA) where: Base-Base interactions energy: -303.331 where: short stacking energy: -135.571 Base-Backbone interact. energy: -0.511 local terms energy: -141.524438 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -22.392 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: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -410.597090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.597090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.597090 (E_RNA) where: Base-Base interactions energy: -281.789 where: short stacking energy: -114.853 Base-Backbone interact. energy: -0.901 local terms energy: -127.906993 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -34.648 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: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -426.711252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.711252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.711252 (E_RNA) where: Base-Base interactions energy: -289.862 where: short stacking energy: -118.981 Base-Backbone interact. energy: -0.050 local terms energy: -136.798519 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -47.127 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: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -208.113402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.113402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.113402 (E_RNA) where: Base-Base interactions energy: -110.879 where: short stacking energy: -49.780 Base-Backbone interact. energy: -0.628 local terms energy: -96.606295 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -1.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -228.674971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.674971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.674971 (E_RNA) where: Base-Base interactions energy: -125.484 where: short stacking energy: -73.699 Base-Backbone interact. energy: -0.415 local terms energy: -102.776030 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -156.265045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.265045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.265045 (E_RNA) where: Base-Base interactions energy: -67.511 where: short stacking energy: -52.550 Base-Backbone interact. energy: -0.052 local terms energy: -88.701708 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -7.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -151.878491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.878491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.878491 (E_RNA) where: Base-Base interactions energy: -56.368 where: short stacking energy: -56.368 Base-Backbone interact. energy: -0.259 local terms energy: -95.251406 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -12.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -478.935753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.935753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.935753 (E_RNA) where: Base-Base interactions energy: -318.013 where: short stacking energy: -148.325 Base-Backbone interact. energy: -0.657 local terms energy: -160.265178 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -485.492594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.492594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.492594 (E_RNA) where: Base-Base interactions energy: -330.535 where: short stacking energy: -146.319 Base-Backbone interact. energy: -0.140 local terms energy: -154.817490 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -442.443605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.443605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.443605 (E_RNA) where: Base-Base interactions energy: -295.815 where: short stacking energy: -136.063 Base-Backbone interact. energy: -0.497 local terms energy: -146.132167 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -453.417327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.417327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.417327 (E_RNA) where: Base-Base interactions energy: -307.844 where: short stacking energy: -135.551 Base-Backbone interact. energy: -1.114 local terms energy: -144.459535 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -448.604193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.604193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.604193 (E_RNA) where: Base-Base interactions energy: -298.843 where: short stacking energy: -133.164 Base-Backbone interact. energy: -0.338 local terms energy: -149.422880 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -403.606318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.606318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.606318 (E_RNA) where: Base-Base interactions energy: -280.958 where: short stacking energy: -114.332 Base-Backbone interact. energy: -1.263 local terms energy: -121.385820 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -34.512 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: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -238.883086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.883086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.883086 (E_RNA) where: Base-Base interactions energy: -135.003 where: short stacking energy: -82.868 Base-Backbone interact. energy: 0.002 local terms energy: -103.882391 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -220.339852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.339852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.339852 (E_RNA) where: Base-Base interactions energy: -130.335 where: short stacking energy: -85.595 Base-Backbone interact. energy: -0.399 local terms energy: -89.606065 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -10.585 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: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -162.081795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.081795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.081795 (E_RNA) where: Base-Base interactions energy: -79.046 where: short stacking energy: -47.482 Base-Backbone interact. energy: -0.316 local terms energy: -82.720238 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -0.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -135.505836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.505836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.505836 (E_RNA) where: Base-Base interactions energy: -51.417 where: short stacking energy: -35.104 Base-Backbone interact. energy: -0.905 local terms energy: -83.184045 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: 0.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -476.570974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.570974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.570974 (E_RNA) where: Base-Base interactions energy: -319.353 where: short stacking energy: -146.453 Base-Backbone interact. energy: -0.990 local terms energy: -156.227923 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -486.044710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.044710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.044710 (E_RNA) where: Base-Base interactions energy: -333.228 where: short stacking energy: -150.441 Base-Backbone interact. energy: -0.184 local terms energy: -152.632849 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -22.557 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: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -457.081959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.081959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.081959 (E_RNA) where: Base-Base interactions energy: -312.125 where: short stacking energy: -139.001 Base-Backbone interact. energy: -0.143 local terms energy: -144.814533 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -458.314754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.314754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.314754 (E_RNA) where: Base-Base interactions energy: -310.718 where: short stacking energy: -135.712 Base-Backbone interact. energy: -0.471 local terms energy: -147.125345 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -443.894491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.894491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.894491 (E_RNA) where: Base-Base interactions energy: -296.468 where: short stacking energy: -132.661 Base-Backbone interact. energy: 0.827 local terms energy: -148.253430 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -388.783816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.783816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.783816 (E_RNA) where: Base-Base interactions energy: -254.252 where: short stacking energy: -118.867 Base-Backbone interact. energy: 0.948 local terms energy: -135.479871 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -244.221607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.221607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.221607 (E_RNA) where: Base-Base interactions energy: -129.560 where: short stacking energy: -82.329 Base-Backbone interact. energy: 0.973 local terms energy: -115.634595 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -14.411 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: 365 Temperature: 1.250000 Total energy: -218.170879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.170879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.170879 (E_RNA) where: Base-Base interactions energy: -127.564 where: short stacking energy: -77.753 Base-Backbone interact. energy: 2.956 local terms energy: -93.562783 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -6.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -143.812780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.812780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.812780 (E_RNA) where: Base-Base interactions energy: -52.943 where: short stacking energy: -29.777 Base-Backbone interact. energy: 0.486 local terms energy: -91.355712 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: 1.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -139.144808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.144808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.144808 (E_RNA) where: Base-Base interactions energy: -42.258 where: short stacking energy: -36.486 Base-Backbone interact. energy: -0.609 local terms energy: -96.277720 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -0.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -488.989788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.989788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.989788 (E_RNA) where: Base-Base interactions energy: -327.540 where: short stacking energy: -147.956 Base-Backbone interact. energy: 0.267 local terms energy: -161.716852 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -472.865654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.865654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.865654 (E_RNA) where: Base-Base interactions energy: -316.978 where: short stacking energy: -146.873 Base-Backbone interact. energy: -0.013 local terms energy: -155.875313 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -22.743 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: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -456.958103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.958103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.958103 (E_RNA) where: Base-Base interactions energy: -307.248 where: short stacking energy: -130.923 Base-Backbone interact. energy: -0.025 local terms energy: -149.685592 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -39.878 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: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -446.706785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.706785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.706785 (E_RNA) where: Base-Base interactions energy: -295.048 where: short stacking energy: -134.219 Base-Backbone interact. energy: -0.138 local terms energy: -151.521356 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -18.328 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: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -442.827489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.827489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.827489 (E_RNA) where: Base-Base interactions energy: -295.594 where: short stacking energy: -137.596 Base-Backbone interact. energy: -0.239 local terms energy: -146.994199 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -44.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -432.930125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.930125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.930125 (E_RNA) where: Base-Base interactions energy: -288.593 where: short stacking energy: -132.524 Base-Backbone interact. energy: -1.626 local terms energy: -142.711092 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -39.823 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: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -248.102819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.102819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.102819 (E_RNA) where: Base-Base interactions energy: -128.922 where: short stacking energy: -70.850 Base-Backbone interact. energy: 0.122 local terms energy: -119.302828 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -13.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -212.499094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.499094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.499094 (E_RNA) where: Base-Base interactions energy: -120.101 where: short stacking energy: -75.777 Base-Backbone interact. energy: -0.396 local terms energy: -92.002463 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -9.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -140.063476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.063476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.063476 (E_RNA) where: Base-Base interactions energy: -60.357 where: short stacking energy: -43.859 Base-Backbone interact. energy: -0.228 local terms energy: -79.478654 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: 2.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -128.285162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.285162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.285162 (E_RNA) where: Base-Base interactions energy: -45.886 where: short stacking energy: -34.441 Base-Backbone interact. energy: -0.339 local terms energy: -82.059863 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -499.634374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.634374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.634374 (E_RNA) where: Base-Base interactions energy: -347.078 where: short stacking energy: -151.490 Base-Backbone interact. energy: -0.211 local terms energy: -152.346181 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -460.884715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.884715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.884715 (E_RNA) where: Base-Base interactions energy: -308.420 where: short stacking energy: -144.546 Base-Backbone interact. energy: -0.038 local terms energy: -152.426446 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -456.338280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.338280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.338280 (E_RNA) where: Base-Base interactions energy: -299.102 where: short stacking energy: -144.393 Base-Backbone interact. energy: -1.001 local terms energy: -156.236006 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -47.097 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: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -452.757258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.757258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.757258 (E_RNA) where: Base-Base interactions energy: -306.223 where: short stacking energy: -140.665 Base-Backbone interact. energy: -0.330 local terms energy: -146.204564 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -40.298 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: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -446.054872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.054872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.054872 (E_RNA) where: Base-Base interactions energy: -301.640 where: short stacking energy: -146.737 Base-Backbone interact. energy: -0.381 local terms energy: -144.033499 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -429.408858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.408858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.408858 (E_RNA) where: Base-Base interactions energy: -290.629 where: short stacking energy: -131.844 Base-Backbone interact. energy: -1.220 local terms energy: -137.559664 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -233.888999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.888999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.888999 (E_RNA) where: Base-Base interactions energy: -129.842 where: short stacking energy: -71.542 Base-Backbone interact. energy: -0.104 local terms energy: -103.943293 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -7.776 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: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -156.750265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.750265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.750265 (E_RNA) where: Base-Base interactions energy: -67.574 where: short stacking energy: -48.266 Base-Backbone interact. energy: -1.023 local terms energy: -88.153866 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -4.927 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: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -197.708262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.708262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.708262 (E_RNA) where: Base-Base interactions energy: -105.957 where: short stacking energy: -62.604 Base-Backbone interact. energy: 1.098 local terms energy: -92.850012 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -12.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -131.266031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.266031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.266031 (E_RNA) where: Base-Base interactions energy: -52.660 where: short stacking energy: -34.220 Base-Backbone interact. energy: 2.841 local terms energy: -81.447072 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -465.819612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.819612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.819612 (E_RNA) where: Base-Base interactions energy: -312.262 where: short stacking energy: -129.064 Base-Backbone interact. energy: -0.127 local terms energy: -153.431131 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -22.101 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: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -492.483200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.483200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.483200 (E_RNA) where: Base-Base interactions energy: -339.492 where: short stacking energy: -148.983 Base-Backbone interact. energy: -0.341 local terms energy: -152.650152 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -24.580 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: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -449.688854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.688854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.688854 (E_RNA) where: Base-Base interactions energy: -310.630 where: short stacking energy: -148.688 Base-Backbone interact. energy: -0.648 local terms energy: -138.411247 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -440.735821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.735821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.735821 (E_RNA) where: Base-Base interactions energy: -299.268 where: short stacking energy: -138.196 Base-Backbone interact. energy: -0.227 local terms energy: -141.241581 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -435.915561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.915561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.915561 (E_RNA) where: Base-Base interactions energy: -294.806 where: short stacking energy: -130.670 Base-Backbone interact. energy: -0.051 local terms energy: -141.058656 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -442.894995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.894995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.894995 (E_RNA) where: Base-Base interactions energy: -309.656 where: short stacking energy: -141.669 Base-Backbone interact. energy: -0.673 local terms energy: -132.566135 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -14.636 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: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -259.489699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.489699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.489699 (E_RNA) where: Base-Base interactions energy: -151.196 where: short stacking energy: -94.929 Base-Backbone interact. energy: -0.255 local terms energy: -108.038711 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -22.066 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: 368 Temperature: 1.250000 Total energy: -223.663869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.663869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.663869 (E_RNA) where: Base-Base interactions energy: -136.708 where: short stacking energy: -77.283 Base-Backbone interact. energy: -0.075 local terms energy: -86.880706 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -13.276 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: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -154.717459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.717459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.717459 (E_RNA) where: Base-Base interactions energy: -75.175 where: short stacking energy: -49.401 Base-Backbone interact. energy: 1.350 local terms energy: -80.893121 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -9.960 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: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -179.337103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.337103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.337103 (E_RNA) where: Base-Base interactions energy: -87.247 where: short stacking energy: -39.914 Base-Backbone interact. energy: -1.500 local terms energy: -90.590661 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -14.471 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: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -480.776133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.776133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.776133 (E_RNA) where: Base-Base interactions energy: -322.458 where: short stacking energy: -140.831 Base-Backbone interact. energy: -0.302 local terms energy: -158.016325 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -48.202 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: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -489.033276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.033276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.033276 (E_RNA) where: Base-Base interactions energy: -328.249 where: short stacking energy: -140.625 Base-Backbone interact. energy: -0.193 local terms energy: -160.590642 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -27.343 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: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -456.425315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.425315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.425315 (E_RNA) where: Base-Base interactions energy: -312.160 where: short stacking energy: -138.330 Base-Backbone interact. energy: -1.530 local terms energy: -142.735060 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -449.488562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.488562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.488562 (E_RNA) where: Base-Base interactions energy: -311.066 where: short stacking energy: -134.971 Base-Backbone interact. energy: -0.303 local terms energy: -138.119356 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -42.840 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: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -423.611921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.611921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.611921 (E_RNA) where: Base-Base interactions energy: -290.551 where: short stacking energy: -126.691 Base-Backbone interact. energy: -0.002 local terms energy: -133.059073 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -37.061 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: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -428.411020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.411020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.411020 (E_RNA) where: Base-Base interactions energy: -291.650 where: short stacking energy: -136.538 Base-Backbone interact. energy: 1.109 local terms energy: -137.870116 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -230.837262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.837262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.837262 (E_RNA) where: Base-Base interactions energy: -135.797 where: short stacking energy: -70.767 Base-Backbone interact. energy: -0.218 local terms energy: -94.821760 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -11.637 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: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -223.398935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.398935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.398935 (E_RNA) where: Base-Base interactions energy: -124.296 where: short stacking energy: -63.856 Base-Backbone interact. energy: 0.061 local terms energy: -99.163977 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -10.436 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: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -145.916201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.916201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.916201 (E_RNA) where: Base-Base interactions energy: -64.468 where: short stacking energy: -52.909 Base-Backbone interact. energy: 0.033 local terms energy: -81.480950 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -6.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -198.807373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.807373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.807373 (E_RNA) where: Base-Base interactions energy: -106.956 where: short stacking energy: -60.052 Base-Backbone interact. energy: -1.640 local terms energy: -90.211119 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -9.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -493.375027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.375027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.375027 (E_RNA) where: Base-Base interactions energy: -343.999 where: short stacking energy: -146.301 Base-Backbone interact. energy: 0.359 local terms energy: -149.735261 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -476.563933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.563933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.563933 (E_RNA) where: Base-Base interactions energy: -318.041 where: short stacking energy: -140.691 Base-Backbone interact. energy: -0.700 local terms energy: -157.822582 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -46.250 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: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -460.984552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.984552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.984552 (E_RNA) where: Base-Base interactions energy: -316.596 where: short stacking energy: -154.595 Base-Backbone interact. energy: -0.574 local terms energy: -143.814462 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -17.997 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: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -440.337288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.337288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.337288 (E_RNA) where: Base-Base interactions energy: -298.447 where: short stacking energy: -130.032 Base-Backbone interact. energy: -0.199 local terms energy: -141.691090 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -20.543 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: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -444.960259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.960259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.960259 (E_RNA) where: Base-Base interactions energy: -299.298 where: short stacking energy: -134.955 Base-Backbone interact. energy: -0.070 local terms energy: -145.592445 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -429.510085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.510085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.510085 (E_RNA) where: Base-Base interactions energy: -284.278 where: short stacking energy: -126.342 Base-Backbone interact. energy: -0.169 local terms energy: -145.063487 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -18.633 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: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -228.990433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.990433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.990433 (E_RNA) where: Base-Base interactions energy: -120.089 where: short stacking energy: -77.228 Base-Backbone interact. energy: -0.205 local terms energy: -108.696328 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -16.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -164.159385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.159385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.159385 (E_RNA) where: Base-Base interactions energy: -71.209 where: short stacking energy: -59.145 Base-Backbone interact. energy: 0.465 local terms energy: -93.415202 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -9.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -214.015892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.015892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.015892 (E_RNA) where: Base-Base interactions energy: -110.590 where: short stacking energy: -68.714 Base-Backbone interact. energy: -0.373 local terms energy: -103.053279 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -12.300 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: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -165.666897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.666897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.666897 (E_RNA) where: Base-Base interactions energy: -78.939 where: short stacking energy: -51.324 Base-Backbone interact. energy: -0.561 local terms energy: -86.166623 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -4.316 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: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -488.536275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.536275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.536275 (E_RNA) where: Base-Base interactions energy: -339.118 where: short stacking energy: -147.829 Base-Backbone interact. energy: -0.457 local terms energy: -148.961459 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -465.406486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.406486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.406486 (E_RNA) where: Base-Base interactions energy: -308.385 where: short stacking energy: -144.829 Base-Backbone interact. energy: -0.227 local terms energy: -156.794769 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -466.782144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.782144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.782144 (E_RNA) where: Base-Base interactions energy: -306.735 where: short stacking energy: -141.452 Base-Backbone interact. energy: -0.022 local terms energy: -160.024525 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -444.107369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.107369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.107369 (E_RNA) where: Base-Base interactions energy: -308.538 where: short stacking energy: -140.603 Base-Backbone interact. energy: -0.040 local terms energy: -135.529914 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -431.832802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.832802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.832802 (E_RNA) where: Base-Base interactions energy: -295.951 where: short stacking energy: -131.679 Base-Backbone interact. energy: -0.335 local terms energy: -135.546651 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -420.694731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.694731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.694731 (E_RNA) where: Base-Base interactions energy: -281.169 where: short stacking energy: -121.696 Base-Backbone interact. energy: -0.389 local terms energy: -139.135982 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -237.684249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.684249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.684249 (E_RNA) where: Base-Base interactions energy: -135.013 where: short stacking energy: -87.826 Base-Backbone interact. energy: -0.313 local terms energy: -102.357997 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -19.032 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: 371 Temperature: 1.250000 Total energy: -206.403880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.403880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.403880 (E_RNA) where: Base-Base interactions energy: -103.441 where: short stacking energy: -54.702 Base-Backbone interact. energy: 0.008 local terms energy: -102.970484 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -6.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -140.488289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.488289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.488289 (E_RNA) where: Base-Base interactions energy: -50.045 where: short stacking energy: -43.639 Base-Backbone interact. energy: -0.277 local terms energy: -90.167227 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -4.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -157.858381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.858381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.858381 (E_RNA) where: Base-Base interactions energy: -76.816 where: short stacking energy: -46.300 Base-Backbone interact. energy: -0.003 local terms energy: -81.039482 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: 2.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -482.040199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.040199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.040199 (E_RNA) where: Base-Base interactions energy: -336.680 where: short stacking energy: -143.531 Base-Backbone interact. energy: -1.538 local terms energy: -143.821612 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -42.161 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: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -462.202997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.202997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.202997 (E_RNA) where: Base-Base interactions energy: -307.867 where: short stacking energy: -136.731 Base-Backbone interact. energy: -1.059 local terms energy: -153.276801 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -462.566350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.566350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.566350 (E_RNA) where: Base-Base interactions energy: -309.727 where: short stacking energy: -148.900 Base-Backbone interact. energy: -0.020 local terms energy: -152.820170 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -449.395491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.395491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.395491 (E_RNA) where: Base-Base interactions energy: -307.287 where: short stacking energy: -143.935 Base-Backbone interact. energy: -0.868 local terms energy: -141.240994 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -42.053 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: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -443.761858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.761858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.761858 (E_RNA) where: Base-Base interactions energy: -300.343 where: short stacking energy: -147.093 Base-Backbone interact. energy: -0.921 local terms energy: -142.497610 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -19.003 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: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -430.540515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.540515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.540515 (E_RNA) where: Base-Base interactions energy: -296.689 where: short stacking energy: -132.681 Base-Backbone interact. energy: -0.159 local terms energy: -133.692146 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -241.520869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.520869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.520869 (E_RNA) where: Base-Base interactions energy: -131.706 where: short stacking energy: -77.119 Base-Backbone interact. energy: -0.184 local terms energy: -109.630959 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -19.162 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: 372 Temperature: 1.250000 Total energy: -222.160050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.160050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.160050 (E_RNA) where: Base-Base interactions energy: -117.221 where: short stacking energy: -71.550 Base-Backbone interact. energy: -0.044 local terms energy: -104.895613 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -16.054 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: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -154.752102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.752102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.752102 (E_RNA) where: Base-Base interactions energy: -70.310 where: short stacking energy: -44.206 Base-Backbone interact. energy: 3.146 local terms energy: -87.587308 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: 2.563 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: 372 Temperature: 1.350000 Total energy: -134.304745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.304745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.304745 (E_RNA) where: Base-Base interactions energy: -45.282 where: short stacking energy: -30.677 Base-Backbone interact. energy: -0.733 local terms energy: -88.289528 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -4.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -486.407417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.407417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.407417 (E_RNA) where: Base-Base interactions energy: -331.756 where: short stacking energy: -141.260 Base-Backbone interact. energy: -0.219 local terms energy: -154.432812 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -41.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -472.384947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.384947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.384947 (E_RNA) where: Base-Base interactions energy: -311.487 where: short stacking energy: -140.079 Base-Backbone interact. energy: -0.001 local terms energy: -160.896725 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -453.744501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.744501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.744501 (E_RNA) where: Base-Base interactions energy: -305.727 where: short stacking energy: -135.939 Base-Backbone interact. energy: -0.120 local terms energy: -147.896743 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -19.890 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: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -446.930344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.930344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.930344 (E_RNA) where: Base-Base interactions energy: -308.397 where: short stacking energy: -133.414 Base-Backbone interact. energy: 2.621 local terms energy: -141.155074 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -18.095 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: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -430.933687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.933687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.933687 (E_RNA) where: Base-Base interactions energy: -290.943 where: short stacking energy: -136.785 Base-Backbone interact. energy: -0.115 local terms energy: -139.875511 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -18.613 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: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -423.620421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.620421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.620421 (E_RNA) where: Base-Base interactions energy: -295.164 where: short stacking energy: -127.814 Base-Backbone interact. energy: -0.390 local terms energy: -128.065976 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -35.962 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: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -239.227790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.227790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.227790 (E_RNA) where: Base-Base interactions energy: -136.633 where: short stacking energy: -74.142 Base-Backbone interact. energy: -0.973 local terms energy: -101.622120 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -8.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -235.692977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.692977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.692977 (E_RNA) where: Base-Base interactions energy: -149.431 where: short stacking energy: -76.940 Base-Backbone interact. energy: 0.216 local terms energy: -86.478232 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -5.485 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: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -159.142342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.142342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.142342 (E_RNA) where: Base-Base interactions energy: -82.199 where: short stacking energy: -44.957 Base-Backbone interact. energy: -0.534 local terms energy: -76.409246 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: 3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -133.744365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.744365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.744365 (E_RNA) where: Base-Base interactions energy: -50.836 where: short stacking energy: -41.741 Base-Backbone interact. energy: 1.166 local terms energy: -84.074368 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: 4.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -481.718765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.718765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.718765 (E_RNA) where: Base-Base interactions energy: -331.585 where: short stacking energy: -143.517 Base-Backbone interact. energy: -0.290 local terms energy: -149.843943 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -479.534404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.534404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.534404 (E_RNA) where: Base-Base interactions energy: -325.322 where: short stacking energy: -154.021 Base-Backbone interact. energy: -0.016 local terms energy: -154.196523 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -46.225 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: 374 Temperature: 1.000000 Total energy: -451.739861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.739861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.739861 (E_RNA) where: Base-Base interactions energy: -303.908 where: short stacking energy: -147.274 Base-Backbone interact. energy: -0.127 local terms energy: -147.703957 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -22.073 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: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -439.517491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.517491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.517491 (E_RNA) where: Base-Base interactions energy: -299.888 where: short stacking energy: -129.869 Base-Backbone interact. energy: -0.243 local terms energy: -139.387166 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -436.330142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.330142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.330142 (E_RNA) where: Base-Base interactions energy: -297.887 where: short stacking energy: -138.276 Base-Backbone interact. energy: -0.506 local terms energy: -137.937588 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -41.319 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: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -436.384808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.384808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.384808 (E_RNA) where: Base-Base interactions energy: -285.995 where: short stacking energy: -137.758 Base-Backbone interact. energy: -0.271 local terms energy: -150.119184 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -230.571608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.571608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.571608 (E_RNA) where: Base-Base interactions energy: -123.344 where: short stacking energy: -75.820 Base-Backbone interact. energy: -0.136 local terms energy: -107.091653 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -17.162 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: 374 Temperature: 1.250000 Total energy: -227.463912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.463912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.463912 (E_RNA) where: Base-Base interactions energy: -117.536 where: short stacking energy: -71.337 Base-Backbone interact. energy: -0.505 local terms energy: -109.422716 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -14.882 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: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -156.814451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.814451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.814451 (E_RNA) where: Base-Base interactions energy: -73.910 where: short stacking energy: -59.648 Base-Backbone interact. energy: 0.976 local terms energy: -83.879648 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -2.925 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: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -140.758109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.758109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.758109 (E_RNA) where: Base-Base interactions energy: -55.358 where: short stacking energy: -42.420 Base-Backbone interact. energy: 0.316 local terms energy: -85.716076 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -18.889 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: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -488.320022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.320022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.320022 (E_RNA) where: Base-Base interactions energy: -337.661 where: short stacking energy: -143.203 Base-Backbone interact. energy: -0.326 local terms energy: -150.332515 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -23.985 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: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -471.595203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.595203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.595203 (E_RNA) where: Base-Base interactions energy: -318.455 where: short stacking energy: -154.446 Base-Backbone interact. energy: -0.599 local terms energy: -152.541495 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -465.976031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.976031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.976031 (E_RNA) where: Base-Base interactions energy: -310.300 where: short stacking energy: -144.664 Base-Backbone interact. energy: -0.019 local terms energy: -155.657261 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -46.147 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: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -425.514569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.514569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.514569 (E_RNA) where: Base-Base interactions energy: -279.096 where: short stacking energy: -131.017 Base-Backbone interact. energy: -1.735 local terms energy: -144.683170 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -437.352446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.352446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.352446 (E_RNA) where: Base-Base interactions energy: -296.505 where: short stacking energy: -130.505 Base-Backbone interact. energy: -0.100 local terms energy: -140.747569 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -18.490 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: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -417.668812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.668812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.668812 (E_RNA) where: Base-Base interactions energy: -290.226 where: short stacking energy: -124.615 Base-Backbone interact. energy: -0.922 local terms energy: -126.521564 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -246.614521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.614521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.614521 (E_RNA) where: Base-Base interactions energy: -133.689 where: short stacking energy: -79.157 Base-Backbone interact. energy: -0.373 local terms energy: -112.552307 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -18.440 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: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -204.101263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.101263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.101263 (E_RNA) where: Base-Base interactions energy: -117.175 where: short stacking energy: -57.765 Base-Backbone interact. energy: -0.251 local terms energy: -86.675924 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -8.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -143.386824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.386824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.386824 (E_RNA) where: Base-Base interactions energy: -62.266 where: short stacking energy: -58.593 Base-Backbone interact. energy: -0.595 local terms energy: -80.526002 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -3.699 tors. eta vs tors. theta energy: -11.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -128.887030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.887030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.887030 (E_RNA) where: Base-Base interactions energy: -39.243 where: short stacking energy: -38.380 Base-Backbone interact. energy: -0.213 local terms energy: -89.430936 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -2.276 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: 376 Temperature: 0.900000 Total energy: -478.780826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.780826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.780826 (E_RNA) where: Base-Base interactions energy: -326.281 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.650 local terms energy: -151.849502 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -46.261 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: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -482.996578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.996578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.996578 (E_RNA) where: Base-Base interactions energy: -331.728 where: short stacking energy: -137.743 Base-Backbone interact. energy: -1.133 local terms energy: -150.134987 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -23.892 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: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -438.967687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.967687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.967687 (E_RNA) where: Base-Base interactions energy: -287.709 where: short stacking energy: -127.602 Base-Backbone interact. energy: -0.120 local terms energy: -151.138896 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -24.114 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: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -450.842399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.842399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.842399 (E_RNA) where: Base-Base interactions energy: -294.328 where: short stacking energy: -135.283 Base-Backbone interact. energy: -0.399 local terms energy: -156.115893 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -25.476 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: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -430.546574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.546574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.546574 (E_RNA) where: Base-Base interactions energy: -290.917 where: short stacking energy: -128.433 Base-Backbone interact. energy: -0.442 local terms energy: -139.187953 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -14.401 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: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -420.526253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.526253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.526253 (E_RNA) where: Base-Base interactions energy: -284.779 where: short stacking energy: -129.671 Base-Backbone interact. energy: -0.098 local terms energy: -135.648578 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -222.681202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.681202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.681202 (E_RNA) where: Base-Base interactions energy: -122.489 where: short stacking energy: -73.432 Base-Backbone interact. energy: -0.222 local terms energy: -99.969899 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -13.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -221.078397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.078397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.078397 (E_RNA) where: Base-Base interactions energy: -122.840 where: short stacking energy: -57.428 Base-Backbone interact. energy: 2.331 local terms energy: -100.569346 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -8.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -156.420008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.420008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.420008 (E_RNA) where: Base-Base interactions energy: -71.011 where: short stacking energy: -46.948 Base-Backbone interact. energy: 1.673 local terms energy: -87.082364 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -4.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -135.333005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.333005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.333005 (E_RNA) where: Base-Base interactions energy: -61.917 where: short stacking energy: -46.524 Base-Backbone interact. energy: 1.301 local terms energy: -74.716862 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -0.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -471.585147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.585147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.585147 (E_RNA) where: Base-Base interactions energy: -314.459 where: short stacking energy: -134.838 Base-Backbone interact. energy: -0.304 local terms energy: -156.822482 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -42.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -489.578196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.578196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.578196 (E_RNA) where: Base-Base interactions energy: -339.442 where: short stacking energy: -145.829 Base-Backbone interact. energy: -0.246 local terms energy: -149.890364 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -448.680280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.680280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.680280 (E_RNA) where: Base-Base interactions energy: -294.698 where: short stacking energy: -134.820 Base-Backbone interact. energy: -0.969 local terms energy: -153.013337 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -24.651 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: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -448.158120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.158120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.158120 (E_RNA) where: Base-Base interactions energy: -298.949 where: short stacking energy: -127.529 Base-Backbone interact. energy: -0.147 local terms energy: -149.062693 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -451.127272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.127272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.127272 (E_RNA) where: Base-Base interactions energy: -292.793 where: short stacking energy: -136.815 Base-Backbone interact. energy: -0.045 local terms energy: -158.289254 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -386.758790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.758790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.758790 (E_RNA) where: Base-Base interactions energy: -257.638 where: short stacking energy: -109.710 Base-Backbone interact. energy: -0.821 local terms energy: -128.299587 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -232.219453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.219453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.219453 (E_RNA) where: Base-Base interactions energy: -124.900 where: short stacking energy: -70.809 Base-Backbone interact. energy: -0.178 local terms energy: -107.141502 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -14.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -154.803567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.803567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.803567 (E_RNA) where: Base-Base interactions energy: -51.401 where: short stacking energy: -39.221 Base-Backbone interact. energy: 0.848 local terms energy: -104.249936 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -10.457 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: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -156.644230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.644230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.644230 (E_RNA) where: Base-Base interactions energy: -64.570 where: short stacking energy: -42.117 Base-Backbone interact. energy: 1.695 local terms energy: -93.769890 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -3.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -148.295029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.295029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.295029 (E_RNA) where: Base-Base interactions energy: -59.489 where: short stacking energy: -33.206 Base-Backbone interact. energy: -0.533 local terms energy: -88.272759 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -3.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -489.776646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.776646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.776646 (E_RNA) where: Base-Base interactions energy: -335.185 where: short stacking energy: -147.015 Base-Backbone interact. energy: -0.377 local terms energy: -154.214944 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -43.349 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: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -470.659350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.659350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.659350 (E_RNA) where: Base-Base interactions energy: -315.337 where: short stacking energy: -136.953 Base-Backbone interact. energy: -0.638 local terms energy: -154.683688 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -448.045117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.045117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.045117 (E_RNA) where: Base-Base interactions energy: -302.338 where: short stacking energy: -143.124 Base-Backbone interact. energy: -0.142 local terms energy: -145.565506 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -40.835 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: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -453.688521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.688521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.688521 (E_RNA) where: Base-Base interactions energy: -298.697 where: short stacking energy: -138.876 Base-Backbone interact. energy: -0.082 local terms energy: -154.908998 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -42.832 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: 378 Temperature: 1.100000 Total energy: -440.819756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.819756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.819756 (E_RNA) where: Base-Base interactions energy: -300.326 where: short stacking energy: -137.843 Base-Backbone interact. energy: -0.045 local terms energy: -140.448659 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -22.887 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: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -397.302363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.302363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.302363 (E_RNA) where: Base-Base interactions energy: -269.156 where: short stacking energy: -112.892 Base-Backbone interact. energy: -0.061 local terms energy: -128.085088 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -30.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -178.815439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.815439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.815439 (E_RNA) where: Base-Base interactions energy: -106.191 where: short stacking energy: -60.793 Base-Backbone interact. energy: -0.404 local terms energy: -72.220273 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -4.944 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: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -213.714643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.714643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.714643 (E_RNA) where: Base-Base interactions energy: -114.846 where: short stacking energy: -73.910 Base-Backbone interact. energy: -0.226 local terms energy: -98.642912 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -11.436 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: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -164.867916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.867916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.867916 (E_RNA) where: Base-Base interactions energy: -77.865 where: short stacking energy: -54.167 Base-Backbone interact. energy: -1.568 local terms energy: -85.434696 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -4.210 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: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -149.384119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.384119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.384119 (E_RNA) where: Base-Base interactions energy: -68.296 where: short stacking energy: -36.124 Base-Backbone interact. energy: 0.186 local terms energy: -81.273792 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -17.542 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: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -498.876975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.876975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.876975 (E_RNA) where: Base-Base interactions energy: -335.943 where: short stacking energy: -145.451 Base-Backbone interact. energy: -0.366 local terms energy: -162.567816 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -43.204 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: 379 Temperature: 0.950000 Total energy: -466.730108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.730108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.730108 (E_RNA) where: Base-Base interactions energy: -309.834 where: short stacking energy: -144.770 Base-Backbone interact. energy: -0.094 local terms energy: -156.802393 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -463.708172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.708172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.708172 (E_RNA) where: Base-Base interactions energy: -313.918 where: short stacking energy: -144.890 Base-Backbone interact. energy: -0.039 local terms energy: -149.751304 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -438.877838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.877838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.877838 (E_RNA) where: Base-Base interactions energy: -304.523 where: short stacking energy: -137.671 Base-Backbone interact. energy: -0.052 local terms energy: -134.302758 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -477.421054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.421054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.421054 (E_RNA) where: Base-Base interactions energy: -321.178 where: short stacking energy: -149.286 Base-Backbone interact. energy: -0.044 local terms energy: -156.198323 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -380.430854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.430854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.430854 (E_RNA) where: Base-Base interactions energy: -264.208 where: short stacking energy: -110.211 Base-Backbone interact. energy: -0.414 local terms energy: -115.809561 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -158.613538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.613538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.613538 (E_RNA) where: Base-Base interactions energy: -66.180 where: short stacking energy: -52.588 Base-Backbone interact. energy: -0.586 local terms energy: -91.847251 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -2.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -153.086574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.086574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.086574 (E_RNA) where: Base-Base interactions energy: -56.108 where: short stacking energy: -47.188 Base-Backbone interact. energy: -1.384 local terms energy: -95.594932 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -11.564 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: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -188.559262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.559262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.559262 (E_RNA) where: Base-Base interactions energy: -90.979 where: short stacking energy: -58.829 Base-Backbone interact. energy: 0.793 local terms energy: -98.373959 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -14.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -144.476825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.476825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.476825 (E_RNA) where: Base-Base interactions energy: -67.561 where: short stacking energy: -37.208 Base-Backbone interact. energy: -0.650 local terms energy: -76.266175 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -5.197 tors. eta vs tors. theta energy: -1.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -485.874519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.874519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.874519 (E_RNA) where: Base-Base interactions energy: -334.753 where: short stacking energy: -150.549 Base-Backbone interact. energy: -0.162 local terms energy: -150.960195 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -466.298814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.298814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.298814 (E_RNA) where: Base-Base interactions energy: -318.648 where: short stacking energy: -142.610 Base-Backbone interact. energy: 1.848 local terms energy: -149.498836 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -459.140606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.140606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.140606 (E_RNA) where: Base-Base interactions energy: -305.730 where: short stacking energy: -137.990 Base-Backbone interact. energy: -0.917 local terms energy: -152.493047 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -442.584637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.584637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.584637 (E_RNA) where: Base-Base interactions energy: -294.746 where: short stacking energy: -130.681 Base-Backbone interact. energy: -0.002 local terms energy: -147.836703 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -448.755038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.755038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.755038 (E_RNA) where: Base-Base interactions energy: -301.728 where: short stacking energy: -133.909 Base-Backbone interact. energy: -0.003 local terms energy: -147.024851 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -393.663150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.663150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.663150 (E_RNA) where: Base-Base interactions energy: -261.873 where: short stacking energy: -110.951 Base-Backbone interact. energy: -0.565 local terms energy: -131.225438 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -162.856376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.856376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.856376 (E_RNA) where: Base-Base interactions energy: -62.093 where: short stacking energy: -49.508 Base-Backbone interact. energy: -0.638 local terms energy: -100.125716 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -4.676 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: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -196.083877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.083877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.083877 (E_RNA) where: Base-Base interactions energy: -107.929 where: short stacking energy: -62.693 Base-Backbone interact. energy: -0.280 local terms energy: -87.875265 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -7.614 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: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -188.774959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.774959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.774959 (E_RNA) where: Base-Base interactions energy: -110.297 where: short stacking energy: -52.059 Base-Backbone interact. energy: -1.452 local terms energy: -77.025939 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -10.005 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: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -140.346210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.346210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.346210 (E_RNA) where: Base-Base interactions energy: -51.705 where: short stacking energy: -23.545 Base-Backbone interact. energy: -0.271 local terms energy: -88.370669 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: 7.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -500.195585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.195585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.195585 (E_RNA) where: Base-Base interactions energy: -347.873 where: short stacking energy: -154.819 Base-Backbone interact. energy: -0.441 local terms energy: -151.882229 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -470.403731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.403731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.403731 (E_RNA) where: Base-Base interactions energy: -319.904 where: short stacking energy: -133.528 Base-Backbone interact. energy: -0.247 local terms energy: -150.252390 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -45.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -458.941982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.941982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.941982 (E_RNA) where: Base-Base interactions energy: -311.829 where: short stacking energy: -135.994 Base-Backbone interact. energy: -0.009 local terms energy: -147.104054 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -20.444 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: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -449.947466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.947466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.947466 (E_RNA) where: Base-Base interactions energy: -310.083 where: short stacking energy: -138.818 Base-Backbone interact. energy: -0.048 local terms energy: -139.816061 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -437.581890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.581890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.581890 (E_RNA) where: Base-Base interactions energy: -293.826 where: short stacking energy: -130.986 Base-Backbone interact. energy: 1.002 local terms energy: -144.758329 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -21.136 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: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -413.650707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.650707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.650707 (E_RNA) where: Base-Base interactions energy: -272.043 where: short stacking energy: -120.689 Base-Backbone interact. energy: -1.304 local terms energy: -140.303783 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -23.636 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: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -155.821157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.821157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.821157 (E_RNA) where: Base-Base interactions energy: -61.759 where: short stacking energy: -59.863 Base-Backbone interact. energy: -1.106 local terms energy: -92.956257 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -4.638 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: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -154.133356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.133356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.133356 (E_RNA) where: Base-Base interactions energy: -68.070 where: short stacking energy: -56.514 Base-Backbone interact. energy: -0.428 local terms energy: -85.635398 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -183.824930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.824930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.824930 (E_RNA) where: Base-Base interactions energy: -101.931 where: short stacking energy: -72.245 Base-Backbone interact. energy: -1.077 local terms energy: -80.816748 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -5.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -134.551381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.551381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.551381 (E_RNA) where: Base-Base interactions energy: -44.979 where: short stacking energy: -30.101 Base-Backbone interact. energy: -0.426 local terms energy: -89.146314 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: 1.526 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: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -490.961341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.961341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.961341 (E_RNA) where: Base-Base interactions energy: -333.978 where: short stacking energy: -147.563 Base-Backbone interact. energy: -0.244 local terms energy: -156.739937 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -476.356317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.356317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.356317 (E_RNA) where: Base-Base interactions energy: -318.538 where: short stacking energy: -140.651 Base-Backbone interact. energy: -0.594 local terms energy: -157.223524 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -23.700 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: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -465.285346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.285346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.285346 (E_RNA) where: Base-Base interactions energy: -311.468 where: short stacking energy: -141.839 Base-Backbone interact. energy: -0.419 local terms energy: -153.397610 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -452.121098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.121098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.121098 (E_RNA) where: Base-Base interactions energy: -313.950 where: short stacking energy: -141.901 Base-Backbone interact. energy: -1.019 local terms energy: -137.152228 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -443.962322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.962322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.962322 (E_RNA) where: Base-Base interactions energy: -289.377 where: short stacking energy: -130.029 Base-Backbone interact. energy: 0.237 local terms energy: -154.822082 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -44.601 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: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -411.124789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.124789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.124789 (E_RNA) where: Base-Base interactions energy: -280.880 where: short stacking energy: -116.620 Base-Backbone interact. energy: -0.179 local terms energy: -130.065667 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -219.734120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.734120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.734120 (E_RNA) where: Base-Base interactions energy: -113.181 where: short stacking energy: -70.328 Base-Backbone interact. energy: -0.355 local terms energy: -106.198673 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -14.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -190.970987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.970987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.970987 (E_RNA) where: Base-Base interactions energy: -88.211 where: short stacking energy: -49.349 Base-Backbone interact. energy: -0.331 local terms energy: -102.429324 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -14.945 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: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -144.389570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.389570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.389570 (E_RNA) where: Base-Base interactions energy: -52.215 where: short stacking energy: -45.109 Base-Backbone interact. energy: -2.138 local terms energy: -90.036560 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -19.509 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: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -146.364497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.364497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.364497 (E_RNA) where: Base-Base interactions energy: -53.028 where: short stacking energy: -49.544 Base-Backbone interact. energy: -0.457 local terms energy: -92.879120 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -8.423 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: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -487.077540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.077540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.077540 (E_RNA) where: Base-Base interactions energy: -331.731 where: short stacking energy: -143.516 Base-Backbone interact. energy: -0.265 local terms energy: -155.082062 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -466.433946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.433946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.433946 (E_RNA) where: Base-Base interactions energy: -316.742 where: short stacking energy: -149.739 Base-Backbone interact. energy: -0.335 local terms energy: -149.356998 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -463.148886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.148886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.148886 (E_RNA) where: Base-Base interactions energy: -311.338 where: short stacking energy: -135.207 Base-Backbone interact. energy: -0.016 local terms energy: -151.795638 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -46.314 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: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -432.009812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.009812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.009812 (E_RNA) where: Base-Base interactions energy: -293.438 where: short stacking energy: -133.093 Base-Backbone interact. energy: 0.349 local terms energy: -138.920903 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -440.678218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.678218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.678218 (E_RNA) where: Base-Base interactions energy: -300.381 where: short stacking energy: -141.003 Base-Backbone interact. energy: -1.900 local terms energy: -138.397670 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -424.959776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.959776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.959776 (E_RNA) where: Base-Base interactions energy: -283.464 where: short stacking energy: -126.396 Base-Backbone interact. energy: -0.398 local terms energy: -141.097209 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -19.813 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: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -216.570977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.570977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.570977 (E_RNA) where: Base-Base interactions energy: -114.991 where: short stacking energy: -68.418 Base-Backbone interact. energy: 2.406 local terms energy: -103.986064 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -211.318831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.318831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.318831 (E_RNA) where: Base-Base interactions energy: -113.015 where: short stacking energy: -57.916 Base-Backbone interact. energy: 1.323 local terms energy: -99.626868 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -4.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -148.253572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.253572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.253572 (E_RNA) where: Base-Base interactions energy: -52.936 where: short stacking energy: -43.246 Base-Backbone interact. energy: 0.203 local terms energy: -95.519979 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -3.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -140.568669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.568669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.568669 (E_RNA) where: Base-Base interactions energy: -54.774 where: short stacking energy: -40.521 Base-Backbone interact. energy: -0.282 local terms energy: -85.512835 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: 2.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -486.119280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.119280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.119280 (E_RNA) where: Base-Base interactions energy: -326.281 where: short stacking energy: -155.075 Base-Backbone interact. energy: -0.069 local terms energy: -159.768901 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -480.934364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.934364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.934364 (E_RNA) where: Base-Base interactions energy: -325.145 where: short stacking energy: -143.236 Base-Backbone interact. energy: -0.004 local terms energy: -155.785468 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -21.230 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: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -455.344308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.344308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.344308 (E_RNA) where: Base-Base interactions energy: -303.104 where: short stacking energy: -143.487 Base-Backbone interact. energy: -0.003 local terms energy: -152.237406 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -22.627 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: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -455.302409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.302409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.302409 (E_RNA) where: Base-Base interactions energy: -302.398 where: short stacking energy: -133.395 Base-Backbone interact. energy: -0.096 local terms energy: -152.808771 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -24.841 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: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -431.256774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.256774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.256774 (E_RNA) where: Base-Base interactions energy: -283.958 where: short stacking energy: -121.356 Base-Backbone interact. energy: -0.066 local terms energy: -147.232938 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -416.584820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.584820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.584820 (E_RNA) where: Base-Base interactions energy: -293.174 where: short stacking energy: -133.188 Base-Backbone interact. energy: -0.092 local terms energy: -123.319338 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -43.035 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: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -233.672607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.672607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.672607 (E_RNA) where: Base-Base interactions energy: -135.029 where: short stacking energy: -63.259 Base-Backbone interact. energy: -1.381 local terms energy: -97.262477 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -14.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -221.848973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.848973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.848973 (E_RNA) where: Base-Base interactions energy: -112.245 where: short stacking energy: -67.453 Base-Backbone interact. energy: -0.596 local terms energy: -109.007694 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -12.553 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: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -143.024088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.024088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.024088 (E_RNA) where: Base-Base interactions energy: -62.614 where: short stacking energy: -39.359 Base-Backbone interact. energy: 1.591 local terms energy: -82.001223 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: 0.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -145.522711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.522711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.522711 (E_RNA) where: Base-Base interactions energy: -63.399 where: short stacking energy: -55.240 Base-Backbone interact. energy: 0.469 local terms energy: -82.592581 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -2.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -494.044166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.044166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.044166 (E_RNA) where: Base-Base interactions energy: -339.263 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.321 local terms energy: -154.459714 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -465.170572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.170572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.170572 (E_RNA) where: Base-Base interactions energy: -314.753 where: short stacking energy: -146.453 Base-Backbone interact. energy: -0.020 local terms energy: -150.397221 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -37.871 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: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -463.737298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.737298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.737298 (E_RNA) where: Base-Base interactions energy: -314.618 where: short stacking energy: -144.172 Base-Backbone interact. energy: 0.757 local terms energy: -149.875634 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -440.627010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.627010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.627010 (E_RNA) where: Base-Base interactions energy: -299.402 where: short stacking energy: -135.842 Base-Backbone interact. energy: 1.556 local terms energy: -142.780706 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -45.693 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: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -436.115520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.115520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.115520 (E_RNA) where: Base-Base interactions energy: -296.550 where: short stacking energy: -131.682 Base-Backbone interact. energy: 2.656 local terms energy: -142.221357 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -426.073956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.073956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.073956 (E_RNA) where: Base-Base interactions energy: -276.226 where: short stacking energy: -125.444 Base-Backbone interact. energy: -0.230 local terms energy: -149.617635 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -229.068650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.068650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.068650 (E_RNA) where: Base-Base interactions energy: -129.621 where: short stacking energy: -75.930 Base-Backbone interact. energy: -0.408 local terms energy: -99.039680 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -11.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -201.236484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.236484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.236484 (E_RNA) where: Base-Base interactions energy: -100.131 where: short stacking energy: -62.249 Base-Backbone interact. energy: 2.592 local terms energy: -103.697634 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -6.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -172.742557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.742557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.742557 (E_RNA) where: Base-Base interactions energy: -68.966 where: short stacking energy: -50.607 Base-Backbone interact. energy: 2.722 local terms energy: -106.499374 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -7.231 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: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -126.149150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.149150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.149150 (E_RNA) where: Base-Base interactions energy: -44.396 where: short stacking energy: -38.187 Base-Backbone interact. energy: -1.036 local terms energy: -80.717377 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: 6.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -478.869628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.869628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.869628 (E_RNA) where: Base-Base interactions energy: -312.486 where: short stacking energy: -139.273 Base-Backbone interact. energy: -0.065 local terms energy: -166.319553 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -41.689 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: 386 Temperature: 0.950000 Total energy: -451.068199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.068199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.068199 (E_RNA) where: Base-Base interactions energy: -302.925 where: short stacking energy: -135.526 Base-Backbone interact. energy: -0.279 local terms energy: -147.864173 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -455.508803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.508803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.508803 (E_RNA) where: Base-Base interactions energy: -295.984 where: short stacking energy: -133.431 Base-Backbone interact. energy: -0.335 local terms energy: -159.190332 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -25.184 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: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -440.478089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.478089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.478089 (E_RNA) where: Base-Base interactions energy: -290.889 where: short stacking energy: -121.281 Base-Backbone interact. energy: -0.012 local terms energy: -149.577377 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -38.330 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: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -444.189662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.189662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.189662 (E_RNA) where: Base-Base interactions energy: -289.512 where: short stacking energy: -133.427 Base-Backbone interact. energy: -0.652 local terms energy: -154.025556 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -401.232777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.232777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.232777 (E_RNA) where: Base-Base interactions energy: -271.132 where: short stacking energy: -118.109 Base-Backbone interact. energy: -0.012 local terms energy: -130.088751 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -34.713 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: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -301.401155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.401155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.401155 (E_RNA) where: Base-Base interactions energy: -185.013 where: short stacking energy: -95.594 Base-Backbone interact. energy: -0.228 local terms energy: -116.159808 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -203.921129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.921129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.921129 (E_RNA) where: Base-Base interactions energy: -107.703 where: short stacking energy: -55.640 Base-Backbone interact. energy: -0.797 local terms energy: -95.420930 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -20.042 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: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -143.017662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.017662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.017662 (E_RNA) where: Base-Base interactions energy: -72.391 where: short stacking energy: -46.619 Base-Backbone interact. energy: 3.306 local terms energy: -73.932780 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -135.864476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.864476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.864476 (E_RNA) where: Base-Base interactions energy: -47.408 where: short stacking energy: -44.567 Base-Backbone interact. energy: -0.383 local terms energy: -88.072754 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -12.555 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: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -477.439173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.439173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.439173 (E_RNA) where: Base-Base interactions energy: -314.574 where: short stacking energy: -148.034 Base-Backbone interact. energy: -0.202 local terms energy: -162.663724 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -44.594 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: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -468.060912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.060912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.060912 (E_RNA) where: Base-Base interactions energy: -307.452 where: short stacking energy: -147.728 Base-Backbone interact. energy: -0.741 local terms energy: -159.867998 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -450.553667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.553667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.553667 (E_RNA) where: Base-Base interactions energy: -313.121 where: short stacking energy: -143.625 Base-Backbone interact. energy: -0.297 local terms energy: -137.136449 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -445.420055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.420055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.420055 (E_RNA) where: Base-Base interactions energy: -305.398 where: short stacking energy: -137.205 Base-Backbone interact. energy: -0.096 local terms energy: -139.925814 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -427.639715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.639715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.639715 (E_RNA) where: Base-Base interactions energy: -291.070 where: short stacking energy: -129.033 Base-Backbone interact. energy: -0.026 local terms energy: -136.543255 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -34.895 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: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -405.905238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.905238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.905238 (E_RNA) where: Base-Base interactions energy: -270.786 where: short stacking energy: -121.792 Base-Backbone interact. energy: -1.107 local terms energy: -134.012172 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -36.035 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: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -271.516988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.516988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.516988 (E_RNA) where: Base-Base interactions energy: -179.058 where: short stacking energy: -71.259 Base-Backbone interact. energy: -1.135 local terms energy: -91.323776 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -7.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -199.264143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.264143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.264143 (E_RNA) where: Base-Base interactions energy: -103.081 where: short stacking energy: -61.961 Base-Backbone interact. energy: 0.443 local terms energy: -96.626228 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -5.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -159.112335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.112335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.112335 (E_RNA) where: Base-Base interactions energy: -70.814 where: short stacking energy: -39.377 Base-Backbone interact. energy: 0.152 local terms energy: -88.449961 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -13.422 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: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -136.218182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.218182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.218182 (E_RNA) where: Base-Base interactions energy: -49.032 where: short stacking energy: -48.944 Base-Backbone interact. energy: -0.480 local terms energy: -86.706547 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -2.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -476.400562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.400562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.400562 (E_RNA) where: Base-Base interactions energy: -316.016 where: short stacking energy: -151.732 Base-Backbone interact. energy: -0.238 local terms energy: -160.146512 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -494.396513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.396513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.396513 (E_RNA) where: Base-Base interactions energy: -335.500 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.015 local terms energy: -158.881037 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -21.998 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: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -461.278890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.278890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.278890 (E_RNA) where: Base-Base interactions energy: -312.243 where: short stacking energy: -138.151 Base-Backbone interact. energy: 0.104 local terms energy: -149.139989 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -436.394903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.394903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.394903 (E_RNA) where: Base-Base interactions energy: -292.823 where: short stacking energy: -123.890 Base-Backbone interact. energy: -0.161 local terms energy: -143.410757 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -418.922700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.922700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.922700 (E_RNA) where: Base-Base interactions energy: -282.545 where: short stacking energy: -126.943 Base-Backbone interact. energy: -0.082 local terms energy: -136.295777 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -437.809635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.809635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.809635 (E_RNA) where: Base-Base interactions energy: -287.460 where: short stacking energy: -132.830 Base-Backbone interact. energy: -0.023 local terms energy: -150.326763 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -23.492 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: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -286.501401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.501401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.501401 (E_RNA) where: Base-Base interactions energy: -183.259 where: short stacking energy: -75.555 Base-Backbone interact. energy: -0.495 local terms energy: -102.747072 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -17.486 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: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -212.939133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.939133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.939133 (E_RNA) where: Base-Base interactions energy: -117.249 where: short stacking energy: -75.606 Base-Backbone interact. energy: -0.409 local terms energy: -95.281152 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -10.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -176.579271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.579271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.579271 (E_RNA) where: Base-Base interactions energy: -81.593 where: short stacking energy: -56.336 Base-Backbone interact. energy: 0.667 local terms energy: -95.653681 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -7.781 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: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -131.408185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.408185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.408185 (E_RNA) where: Base-Base interactions energy: -59.408 where: short stacking energy: -52.676 Base-Backbone interact. energy: 1.110 local terms energy: -73.109755 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -2.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -476.487827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.487827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.487827 (E_RNA) where: Base-Base interactions energy: -324.818 where: short stacking energy: -145.944 Base-Backbone interact. energy: -0.119 local terms energy: -151.550284 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -42.317 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: 389 Temperature: 0.950000 Total energy: -458.701840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.701840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.701840 (E_RNA) where: Base-Base interactions energy: -315.613 where: short stacking energy: -143.779 Base-Backbone interact. energy: -0.941 local terms energy: -142.147922 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -479.254810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.254810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.254810 (E_RNA) where: Base-Base interactions energy: -320.316 where: short stacking energy: -145.628 Base-Backbone interact. energy: -1.785 local terms energy: -157.153612 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -443.998774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.998774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.998774 (E_RNA) where: Base-Base interactions energy: -294.616 where: short stacking energy: -130.943 Base-Backbone interact. energy: -1.619 local terms energy: -147.763720 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -413.608238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.608238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.608238 (E_RNA) where: Base-Base interactions energy: -280.437 where: short stacking energy: -120.725 Base-Backbone interact. energy: -0.108 local terms energy: -133.063511 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -420.745524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.745524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.745524 (E_RNA) where: Base-Base interactions energy: -284.002 where: short stacking energy: -128.823 Base-Backbone interact. energy: -0.289 local terms energy: -136.454822 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -316.520654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.520654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.520654 (E_RNA) where: Base-Base interactions energy: -200.584 where: short stacking energy: -83.757 Base-Backbone interact. energy: 0.479 local terms energy: -116.414926 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -206.398913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.398913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.398913 (E_RNA) where: Base-Base interactions energy: -112.290 where: short stacking energy: -55.990 Base-Backbone interact. energy: -0.336 local terms energy: -93.772814 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -8.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -173.944405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.944405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.944405 (E_RNA) where: Base-Base interactions energy: -70.511 where: short stacking energy: -25.786 Base-Backbone interact. energy: -0.364 local terms energy: -103.069588 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -17.198 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: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -139.690273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.690273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.690273 (E_RNA) where: Base-Base interactions energy: -62.929 where: short stacking energy: -45.026 Base-Backbone interact. energy: -0.997 local terms energy: -75.764628 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: 3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -479.716038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.716038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.716038 (E_RNA) where: Base-Base interactions energy: -327.622 where: short stacking energy: -150.975 Base-Backbone interact. energy: -0.101 local terms energy: -151.993430 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -458.724630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.724630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.724630 (E_RNA) where: Base-Base interactions energy: -311.940 where: short stacking energy: -141.939 Base-Backbone interact. energy: -0.084 local terms energy: -146.700151 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -459.880818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.880818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.880818 (E_RNA) where: Base-Base interactions energy: -309.625 where: short stacking energy: -135.849 Base-Backbone interact. energy: -0.052 local terms energy: -150.203088 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -428.120211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.120211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.120211 (E_RNA) where: Base-Base interactions energy: -306.446 where: short stacking energy: -137.811 Base-Backbone interact. energy: -0.150 local terms energy: -121.524107 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -452.838565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.838565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.838565 (E_RNA) where: Base-Base interactions energy: -306.437 where: short stacking energy: -142.091 Base-Backbone interact. energy: -0.045 local terms energy: -146.356588 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -403.713564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.713564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.713564 (E_RNA) where: Base-Base interactions energy: -267.641 where: short stacking energy: -121.853 Base-Backbone interact. energy: -0.467 local terms energy: -135.605514 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -13.646 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: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -337.255142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.255142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.255142 (E_RNA) where: Base-Base interactions energy: -216.517 where: short stacking energy: -97.490 Base-Backbone interact. energy: -0.145 local terms energy: -120.592795 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -204.189808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.189808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.189808 (E_RNA) where: Base-Base interactions energy: -110.160 where: short stacking energy: -50.643 Base-Backbone interact. energy: -0.401 local terms energy: -93.629091 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -4.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -277.633135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.633135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.633135 (E_RNA) where: Base-Base interactions energy: -176.879 where: short stacking energy: -88.055 Base-Backbone interact. energy: -0.637 local terms energy: -100.117143 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: -17.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -133.676198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.676198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.676198 (E_RNA) where: Base-Base interactions energy: -60.538 where: short stacking energy: -33.507 Base-Backbone interact. energy: -0.474 local terms energy: -72.663955 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -12.977 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: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -480.873163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.873163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.873163 (E_RNA) where: Base-Base interactions energy: -323.683 where: short stacking energy: -144.301 Base-Backbone interact. energy: -0.388 local terms energy: -156.801541 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -470.627768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.627768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.627768 (E_RNA) where: Base-Base interactions energy: -322.562 where: short stacking energy: -148.365 Base-Backbone interact. energy: 0.501 local terms energy: -148.567148 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -442.886147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.886147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.886147 (E_RNA) where: Base-Base interactions energy: -297.320 where: short stacking energy: -132.346 Base-Backbone interact. energy: -0.108 local terms energy: -145.457337 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -37.601 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: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -448.733709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.733709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.733709 (E_RNA) where: Base-Base interactions energy: -310.922 where: short stacking energy: -139.423 Base-Backbone interact. energy: -0.298 local terms energy: -137.513601 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -424.629389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.629389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.629389 (E_RNA) where: Base-Base interactions energy: -279.063 where: short stacking energy: -128.362 Base-Backbone interact. energy: -0.015 local terms energy: -145.551713 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -16.528 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: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -396.928012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.928012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.928012 (E_RNA) where: Base-Base interactions energy: -274.070 where: short stacking energy: -116.407 Base-Backbone interact. energy: 0.594 local terms energy: -123.451739 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -377.552814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.552814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.552814 (E_RNA) where: Base-Base interactions energy: -240.090 where: short stacking energy: -105.150 Base-Backbone interact. energy: -0.275 local terms energy: -137.188152 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -38.115 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: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -320.222784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.222784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.222784 (E_RNA) where: Base-Base interactions energy: -200.505 where: short stacking energy: -95.737 Base-Backbone interact. energy: -0.412 local terms energy: -119.305643 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -23.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -208.456867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.456867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.456867 (E_RNA) where: Base-Base interactions energy: -125.307 where: short stacking energy: -74.635 Base-Backbone interact. energy: -0.898 local terms energy: -82.252682 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -144.368166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.368166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.368166 (E_RNA) where: Base-Base interactions energy: -53.328 where: short stacking energy: -50.735 Base-Backbone interact. energy: 0.232 local terms energy: -91.272502 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -6.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -475.245994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.245994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.245994 (E_RNA) where: Base-Base interactions energy: -318.641 where: short stacking energy: -144.197 Base-Backbone interact. energy: -0.107 local terms energy: -156.497820 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -461.365009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.365009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.365009 (E_RNA) where: Base-Base interactions energy: -308.311 where: short stacking energy: -139.025 Base-Backbone interact. energy: -0.133 local terms energy: -152.921411 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -473.226493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.226493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.226493 (E_RNA) where: Base-Base interactions energy: -317.745 where: short stacking energy: -150.935 Base-Backbone interact. energy: -0.155 local terms energy: -155.325915 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -46.222 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: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -451.673816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.673816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.673816 (E_RNA) where: Base-Base interactions energy: -311.395 where: short stacking energy: -139.021 Base-Backbone interact. energy: -1.155 local terms energy: -139.123726 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -414.065122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.065122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.065122 (E_RNA) where: Base-Base interactions energy: -282.157 where: short stacking energy: -120.739 Base-Backbone interact. energy: -0.822 local terms energy: -131.086721 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -437.753444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.753444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.753444 (E_RNA) where: Base-Base interactions energy: -296.933 where: short stacking energy: -140.852 Base-Backbone interact. energy: -0.320 local terms energy: -140.500898 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -365.978113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.978113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.978113 (E_RNA) where: Base-Base interactions energy: -241.562 where: short stacking energy: -109.298 Base-Backbone interact. energy: -0.326 local terms energy: -124.090360 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -29.539 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: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -325.727422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.727422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.727422 (E_RNA) where: Base-Base interactions energy: -205.419 where: short stacking energy: -97.623 Base-Backbone interact. energy: -0.625 local terms energy: -119.683493 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -30.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -198.535615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.535615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.535615 (E_RNA) where: Base-Base interactions energy: -96.673 where: short stacking energy: -56.620 Base-Backbone interact. energy: -0.526 local terms energy: -101.336706 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -10.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -155.601857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.601857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.601857 (E_RNA) where: Base-Base interactions energy: -58.279 where: short stacking energy: -43.601 Base-Backbone interact. energy: -0.619 local terms energy: -96.703514 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: 0.143 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: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -467.590676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.590676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.590676 (E_RNA) where: Base-Base interactions energy: -315.376 where: short stacking energy: -149.481 Base-Backbone interact. energy: -0.007 local terms energy: -152.208175 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -475.844611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.844611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.844611 (E_RNA) where: Base-Base interactions energy: -322.768 where: short stacking energy: -145.197 Base-Backbone interact. energy: -0.020 local terms energy: -153.056396 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -460.476096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.476096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.476096 (E_RNA) where: Base-Base interactions energy: -299.423 where: short stacking energy: -142.282 Base-Backbone interact. energy: -0.258 local terms energy: -160.795049 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -453.878377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.878377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.878377 (E_RNA) where: Base-Base interactions energy: -320.338 where: short stacking energy: -133.774 Base-Backbone interact. energy: -1.586 local terms energy: -131.953473 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -426.443734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.443734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.443734 (E_RNA) where: Base-Base interactions energy: -290.224 where: short stacking energy: -129.067 Base-Backbone interact. energy: 0.083 local terms energy: -136.302299 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -15.828 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: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -406.119250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.119250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.119250 (E_RNA) where: Base-Base interactions energy: -268.865 where: short stacking energy: -117.296 Base-Backbone interact. energy: -0.138 local terms energy: -137.116917 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -35.197 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: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -376.273571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.273571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.273571 (E_RNA) where: Base-Base interactions energy: -261.790 where: short stacking energy: -117.901 Base-Backbone interact. energy: 0.663 local terms energy: -115.146624 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -269.935534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.935534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.935534 (E_RNA) where: Base-Base interactions energy: -162.267 where: short stacking energy: -77.406 Base-Backbone interact. energy: -0.007 local terms energy: -107.661696 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -16.942 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: 393 Temperature: 1.300000 Total energy: -156.848012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.848012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.848012 (E_RNA) where: Base-Base interactions energy: -75.649 where: short stacking energy: -59.536 Base-Backbone interact. energy: -0.306 local terms energy: -80.893469 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: 0.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -126.458869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.458869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.458869 (E_RNA) where: Base-Base interactions energy: -45.347 where: short stacking energy: -41.842 Base-Backbone interact. energy: -0.520 local terms energy: -80.591741 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -0.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -478.588694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.588694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.588694 (E_RNA) where: Base-Base interactions energy: -315.612 where: short stacking energy: -145.871 Base-Backbone interact. energy: -0.040 local terms energy: -162.937432 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -468.255631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.255631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.255631 (E_RNA) where: Base-Base interactions energy: -319.032 where: short stacking energy: -144.842 Base-Backbone interact. energy: -0.154 local terms energy: -149.070108 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -465.201043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.201043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.201043 (E_RNA) where: Base-Base interactions energy: -316.052 where: short stacking energy: -139.383 Base-Backbone interact. energy: -0.172 local terms energy: -148.976957 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -20.299 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: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -450.549631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.549631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.549631 (E_RNA) where: Base-Base interactions energy: -303.108 where: short stacking energy: -133.854 Base-Backbone interact. energy: -0.294 local terms energy: -147.147918 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -24.427 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: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -415.966699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.966699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.966699 (E_RNA) where: Base-Base interactions energy: -278.274 where: short stacking energy: -117.784 Base-Backbone interact. energy: -0.270 local terms energy: -137.423219 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -38.897 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: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -430.764459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.764459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.764459 (E_RNA) where: Base-Base interactions energy: -283.905 where: short stacking energy: -114.329 Base-Backbone interact. energy: -0.542 local terms energy: -146.318087 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -367.745200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.745200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.745200 (E_RNA) where: Base-Base interactions energy: -236.580 where: short stacking energy: -91.501 Base-Backbone interact. energy: -0.746 local terms energy: -130.418761 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -17.725 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: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -282.985976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.985976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.985976 (E_RNA) where: Base-Base interactions energy: -173.459 where: short stacking energy: -81.045 Base-Backbone interact. energy: -0.141 local terms energy: -109.386258 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -20.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -157.908501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.908501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.908501 (E_RNA) where: Base-Base interactions energy: -57.888 where: short stacking energy: -53.330 Base-Backbone interact. energy: -0.239 local terms energy: -99.781199 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -13.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -132.462286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.462286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.462286 (E_RNA) where: Base-Base interactions energy: -39.366 where: short stacking energy: -36.075 Base-Backbone interact. energy: -0.294 local terms energy: -92.801786 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -468.846277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.846277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.846277 (E_RNA) where: Base-Base interactions energy: -307.810 where: short stacking energy: -145.574 Base-Backbone interact. energy: -0.009 local terms energy: -161.027470 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -45.960 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: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -479.674036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.674036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.674036 (E_RNA) where: Base-Base interactions energy: -333.057 where: short stacking energy: -146.552 Base-Backbone interact. energy: -1.478 local terms energy: -145.139053 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -440.518216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.518216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.518216 (E_RNA) where: Base-Base interactions energy: -298.913 where: short stacking energy: -134.271 Base-Backbone interact. energy: 1.886 local terms energy: -143.491092 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -22.467 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: 395 Temperature: 1.050000 Total energy: -447.579503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.579503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.579503 (E_RNA) where: Base-Base interactions energy: -298.930 where: short stacking energy: -138.337 Base-Backbone interact. energy: -0.006 local terms energy: -148.642841 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -420.146676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.146676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.146676 (E_RNA) where: Base-Base interactions energy: -279.378 where: short stacking energy: -127.667 Base-Backbone interact. energy: -0.032 local terms energy: -140.735871 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -34.714 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: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -417.728211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.728211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.728211 (E_RNA) where: Base-Base interactions energy: -279.622 where: short stacking energy: -123.261 Base-Backbone interact. energy: -0.454 local terms energy: -137.652341 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -377.059986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.059986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.059986 (E_RNA) where: Base-Base interactions energy: -251.061 where: short stacking energy: -115.183 Base-Backbone interact. energy: 0.242 local terms energy: -126.240897 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -285.638879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.638879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.638879 (E_RNA) where: Base-Base interactions energy: -176.925 where: short stacking energy: -88.327 Base-Backbone interact. energy: -0.453 local terms energy: -108.260649 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -23.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -152.670945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.670945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.670945 (E_RNA) where: Base-Base interactions energy: -61.549 where: short stacking energy: -48.627 Base-Backbone interact. energy: -0.575 local terms energy: -90.547248 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -5.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -141.261582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.261582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.261582 (E_RNA) where: Base-Base interactions energy: -60.304 where: short stacking energy: -54.198 Base-Backbone interact. energy: 2.072 local terms energy: -83.029714 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -2.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -491.004321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.004321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.004321 (E_RNA) where: Base-Base interactions energy: -335.762 where: short stacking energy: -145.031 Base-Backbone interact. energy: -0.291 local terms energy: -154.951410 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -19.533 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: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -471.008207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.008207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.008207 (E_RNA) where: Base-Base interactions energy: -315.614 where: short stacking energy: -142.953 Base-Backbone interact. energy: -0.009 local terms energy: -155.385184 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -448.295798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.295798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.295798 (E_RNA) where: Base-Base interactions energy: -301.453 where: short stacking energy: -140.507 Base-Backbone interact. energy: -0.055 local terms energy: -146.787751 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -439.119995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.119995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.119995 (E_RNA) where: Base-Base interactions energy: -291.198 where: short stacking energy: -129.452 Base-Backbone interact. energy: -0.028 local terms energy: -147.893673 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -33.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -413.840624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.840624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.840624 (E_RNA) where: Base-Base interactions energy: -279.631 where: short stacking energy: -131.700 Base-Backbone interact. energy: -1.230 local terms energy: -132.980316 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -418.982493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.982493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.982493 (E_RNA) where: Base-Base interactions energy: -291.952 where: short stacking energy: -125.960 Base-Backbone interact. energy: -1.594 local terms energy: -125.436077 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -372.859990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.859990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.859990 (E_RNA) where: Base-Base interactions energy: -251.686 where: short stacking energy: -101.346 Base-Backbone interact. energy: -0.054 local terms energy: -121.119440 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -31.519 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: 396 Temperature: 1.250000 Total energy: -321.600783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.600783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.600783 (E_RNA) where: Base-Base interactions energy: -207.853 where: short stacking energy: -100.165 Base-Backbone interact. energy: -0.273 local terms energy: -113.474567 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -22.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -144.919115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.919115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.919115 (E_RNA) where: Base-Base interactions energy: -56.280 where: short stacking energy: -47.965 Base-Backbone interact. energy: -0.220 local terms energy: -88.419159 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -3.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -142.983991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.983991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.983991 (E_RNA) where: Base-Base interactions energy: -56.447 where: short stacking energy: -51.861 Base-Backbone interact. energy: -1.197 local terms energy: -85.340034 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -3.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -492.192871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.192871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.192871 (E_RNA) where: Base-Base interactions energy: -340.865 where: short stacking energy: -149.172 Base-Backbone interact. energy: -0.160 local terms energy: -151.167914 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -464.759459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.759459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.759459 (E_RNA) where: Base-Base interactions energy: -312.536 where: short stacking energy: -145.742 Base-Backbone interact. energy: -0.546 local terms energy: -151.677886 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -449.719357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.719357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.719357 (E_RNA) where: Base-Base interactions energy: -302.061 where: short stacking energy: -139.903 Base-Backbone interact. energy: -0.437 local terms energy: -147.221316 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -21.640 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: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -412.181489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.181489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.181489 (E_RNA) where: Base-Base interactions energy: -287.661 where: short stacking energy: -120.748 Base-Backbone interact. energy: -0.179 local terms energy: -124.340809 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -442.229574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.229574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.229574 (E_RNA) where: Base-Base interactions energy: -289.425 where: short stacking energy: -131.039 Base-Backbone interact. energy: 0.296 local terms energy: -153.100119 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -419.778146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.778146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.778146 (E_RNA) where: Base-Base interactions energy: -281.896 where: short stacking energy: -127.855 Base-Backbone interact. energy: -0.954 local terms energy: -136.928076 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -344.788234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.788234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.788234 (E_RNA) where: Base-Base interactions energy: -228.863 where: short stacking energy: -89.701 Base-Backbone interact. energy: -0.177 local terms energy: -115.748229 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -28.795 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: 397 Temperature: 1.250000 Total energy: -305.321933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.321933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.321933 (E_RNA) where: Base-Base interactions energy: -185.911 where: short stacking energy: -94.686 Base-Backbone interact. energy: -0.862 local terms energy: -118.549029 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -144.166286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.166286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.166286 (E_RNA) where: Base-Base interactions energy: -63.537 where: short stacking energy: -49.355 Base-Backbone interact. energy: -0.515 local terms energy: -80.114503 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -2.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -130.697793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.697793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.697793 (E_RNA) where: Base-Base interactions energy: -41.391 where: short stacking energy: -37.605 Base-Backbone interact. energy: -0.359 local terms energy: -88.947317 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -16.337 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: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -485.352725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.352725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.352725 (E_RNA) where: Base-Base interactions energy: -333.208 where: short stacking energy: -149.166 Base-Backbone interact. energy: -0.128 local terms energy: -152.017312 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -24.025 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: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -463.086848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.086848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.086848 (E_RNA) where: Base-Base interactions energy: -309.522 where: short stacking energy: -141.224 Base-Backbone interact. energy: -1.346 local terms energy: -152.218790 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -438.759511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.759511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.759511 (E_RNA) where: Base-Base interactions energy: -294.364 where: short stacking energy: -130.705 Base-Backbone interact. energy: -0.097 local terms energy: -144.298724 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -20.585 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: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -449.535621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.535621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.535621 (E_RNA) where: Base-Base interactions energy: -306.570 where: short stacking energy: -144.508 Base-Backbone interact. energy: -1.786 local terms energy: -141.179743 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -411.436448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.436448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.436448 (E_RNA) where: Base-Base interactions energy: -284.629 where: short stacking energy: -124.579 Base-Backbone interact. energy: -0.719 local terms energy: -126.088725 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -421.385018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.385018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.385018 (E_RNA) where: Base-Base interactions energy: -285.667 where: short stacking energy: -122.473 Base-Backbone interact. energy: -0.327 local terms energy: -135.390340 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -368.657895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.657895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.657895 (E_RNA) where: Base-Base interactions energy: -236.601 where: short stacking energy: -107.957 Base-Backbone interact. energy: -0.344 local terms energy: -131.712860 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -34.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -277.067882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.067882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.067882 (E_RNA) where: Base-Base interactions energy: -179.031 where: short stacking energy: -95.896 Base-Backbone interact. energy: -0.483 local terms energy: -97.554556 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -21.032 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: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -162.215578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.215578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215578 (E_RNA) where: Base-Base interactions energy: -73.507 where: short stacking energy: -49.085 Base-Backbone interact. energy: -1.964 local terms energy: -86.743920 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -4.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -146.057918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.057918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.057918 (E_RNA) where: Base-Base interactions energy: -71.985 where: short stacking energy: -43.511 Base-Backbone interact. energy: 1.756 local terms energy: -75.828380 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: 6.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -489.485202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.485202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.485202 (E_RNA) where: Base-Base interactions energy: -329.758 where: short stacking energy: -143.517 Base-Backbone interact. energy: -0.460 local terms energy: -159.267674 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -465.577912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.577912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.577912 (E_RNA) where: Base-Base interactions energy: -317.409 where: short stacking energy: -142.026 Base-Backbone interact. energy: -0.287 local terms energy: -147.881874 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -20.005 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: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -430.674386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.674386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.674386 (E_RNA) where: Base-Base interactions energy: -288.474 where: short stacking energy: -125.094 Base-Backbone interact. energy: -0.040 local terms energy: -142.160664 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -20.494 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: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -425.939237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.939237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.939237 (E_RNA) where: Base-Base interactions energy: -294.098 where: short stacking energy: -125.809 Base-Backbone interact. energy: -0.142 local terms energy: -131.699330 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -437.521056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.521056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.521056 (E_RNA) where: Base-Base interactions energy: -306.556 where: short stacking energy: -133.318 Base-Backbone interact. energy: -0.622 local terms energy: -130.343462 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -15.021 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: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -428.526325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.526325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.526325 (E_RNA) where: Base-Base interactions energy: -284.789 where: short stacking energy: -134.129 Base-Backbone interact. energy: -0.171 local terms energy: -143.566304 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -41.231 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: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -338.876279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.876279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.876279 (E_RNA) where: Base-Base interactions energy: -217.051 where: short stacking energy: -110.291 Base-Backbone interact. energy: -0.493 local terms energy: -121.331670 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -294.190941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.190941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.190941 (E_RNA) where: Base-Base interactions energy: -187.946 where: short stacking energy: -87.623 Base-Backbone interact. energy: -0.477 local terms energy: -105.767603 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -23.945 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: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -172.296705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.296705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.296705 (E_RNA) where: Base-Base interactions energy: -88.995 where: short stacking energy: -40.287 Base-Backbone interact. energy: 0.244 local terms energy: -83.546300 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -1.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -156.325688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.325688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.325688 (E_RNA) where: Base-Base interactions energy: -66.847 where: short stacking energy: -44.850 Base-Backbone interact. energy: 0.976 local terms energy: -90.455389 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -5.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -481.845187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.845187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.845187 (E_RNA) where: Base-Base interactions energy: -319.684 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.361 local terms energy: -161.799398 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -476.701332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.701332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.701332 (E_RNA) where: Base-Base interactions energy: -323.041 where: short stacking energy: -145.776 Base-Backbone interact. energy: -0.389 local terms energy: -153.271492 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -21.848 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: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -446.528551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.528551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.528551 (E_RNA) where: Base-Base interactions energy: -302.065 where: short stacking energy: -129.028 Base-Backbone interact. energy: -0.009 local terms energy: -144.454339 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -20.628 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: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -435.374240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.374240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.374240 (E_RNA) where: Base-Base interactions energy: -299.115 where: short stacking energy: -133.864 Base-Backbone interact. energy: -0.260 local terms energy: -135.999357 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -18.594 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: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -451.102903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.102903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.102903 (E_RNA) where: Base-Base interactions energy: -306.669 where: short stacking energy: -140.487 Base-Backbone interact. energy: -0.051 local terms energy: -144.383112 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -16.774 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: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -436.578768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.578768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.578768 (E_RNA) where: Base-Base interactions energy: -300.513 where: short stacking energy: -139.455 Base-Backbone interact. energy: -0.582 local terms energy: -135.483537 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -37.775 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: 400 Temperature: 1.200000 Total energy: -329.079721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.079721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.079721 (E_RNA) where: Base-Base interactions energy: -215.899 where: short stacking energy: -94.173 Base-Backbone interact. energy: -0.325 local terms energy: -112.856474 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -24.757 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: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -314.420735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.420735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.420735 (E_RNA) where: Base-Base interactions energy: -198.381 where: short stacking energy: -98.474 Base-Backbone interact. energy: 0.774 local terms energy: -116.813660 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -26.080 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: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -173.738134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.738134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.738134 (E_RNA) where: Base-Base interactions energy: -83.927 where: short stacking energy: -51.965 Base-Backbone interact. energy: -0.432 local terms energy: -89.379787 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -4.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -128.286583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.286583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.286583 (E_RNA) where: Base-Base interactions energy: -41.232 where: short stacking energy: -39.472 Base-Backbone interact. energy: 0.075 local terms energy: -87.130110 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -4.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -470.940056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.940056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.940056 (E_RNA) where: Base-Base interactions energy: -314.392 where: short stacking energy: -142.618 Base-Backbone interact. energy: -0.008 local terms energy: -156.540074 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -43.920 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: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -483.336724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.336724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.336724 (E_RNA) where: Base-Base interactions energy: -327.821 where: short stacking energy: -147.936 Base-Backbone interact. energy: -0.168 local terms energy: -155.348008 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -24.662 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: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -466.101643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.101643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.101643 (E_RNA) where: Base-Base interactions energy: -304.477 where: short stacking energy: -142.867 Base-Backbone interact. energy: 0.082 local terms energy: -161.706283 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -442.986444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.986444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.986444 (E_RNA) where: Base-Base interactions energy: -287.479 where: short stacking energy: -126.792 Base-Backbone interact. energy: -0.492 local terms energy: -155.014618 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -39.124 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: 401 Temperature: 1.100000 Total energy: -422.459046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.459046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.459046 (E_RNA) where: Base-Base interactions energy: -287.829 where: short stacking energy: -127.484 Base-Backbone interact. energy: -0.284 local terms energy: -134.346071 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -433.824103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.824103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.824103 (E_RNA) where: Base-Base interactions energy: -295.480 where: short stacking energy: -124.823 Base-Backbone interact. energy: -0.143 local terms energy: -138.201822 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -356.011951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.011951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.011951 (E_RNA) where: Base-Base interactions energy: -244.857 where: short stacking energy: -102.619 Base-Backbone interact. energy: -0.696 local terms energy: -110.459109 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -320.645133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.645133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.645133 (E_RNA) where: Base-Base interactions energy: -208.558 where: short stacking energy: -97.334 Base-Backbone interact. energy: -0.401 local terms energy: -111.685285 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -26.227 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: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -139.212560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.212560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.212560 (E_RNA) where: Base-Base interactions energy: -52.682 where: short stacking energy: -44.917 Base-Backbone interact. energy: 0.222 local terms energy: -86.752730 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -5.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -156.577729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.577729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.577729 (E_RNA) where: Base-Base interactions energy: -84.323 where: short stacking energy: -48.592 Base-Backbone interact. energy: -1.277 local terms energy: -70.977572 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -12.703 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: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -493.089014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.089014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.089014 (E_RNA) where: Base-Base interactions energy: -333.983 where: short stacking energy: -148.787 Base-Backbone interact. energy: -0.123 local terms energy: -158.982964 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -466.524552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.524552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.524552 (E_RNA) where: Base-Base interactions energy: -320.212 where: short stacking energy: -151.897 Base-Backbone interact. energy: -0.001 local terms energy: -146.312168 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -17.612 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: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -464.675790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.675790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.675790 (E_RNA) where: Base-Base interactions energy: -320.496 where: short stacking energy: -153.242 Base-Backbone interact. energy: -0.007 local terms energy: -144.172602 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -449.981612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.981612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.981612 (E_RNA) where: Base-Base interactions energy: -310.083 where: short stacking energy: -136.010 Base-Backbone interact. energy: -0.290 local terms energy: -139.608813 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -47.606 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: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -447.289732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.289732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.289732 (E_RNA) where: Base-Base interactions energy: -303.667 where: short stacking energy: -141.824 Base-Backbone interact. energy: -0.558 local terms energy: -143.064779 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -421.915932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.915932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.915932 (E_RNA) where: Base-Base interactions energy: -278.724 where: short stacking energy: -123.342 Base-Backbone interact. energy: -0.444 local terms energy: -142.748380 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -324.510861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.510861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.510861 (E_RNA) where: Base-Base interactions energy: -204.463 where: short stacking energy: -88.082 Base-Backbone interact. energy: -0.712 local terms energy: -119.335659 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -23.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -306.976133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.976133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.976133 (E_RNA) where: Base-Base interactions energy: -198.730 where: short stacking energy: -82.474 Base-Backbone interact. energy: -0.283 local terms energy: -107.962824 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -11.684 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -24.604 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: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -183.860639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.860639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.860639 (E_RNA) where: Base-Base interactions energy: -95.902 where: short stacking energy: -52.857 Base-Backbone interact. energy: 1.669 local terms energy: -89.627460 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -2.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -137.364524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.364524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.364524 (E_RNA) where: Base-Base interactions energy: -53.659 where: short stacking energy: -39.037 Base-Backbone interact. energy: -0.261 local terms energy: -83.444775 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -4.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -483.623486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.623486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.623486 (E_RNA) where: Base-Base interactions energy: -337.392 where: short stacking energy: -147.873 Base-Backbone interact. energy: -0.774 local terms energy: -145.457742 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -42.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -460.300341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.300341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.300341 (E_RNA) where: Base-Base interactions energy: -318.607 where: short stacking energy: -141.422 Base-Backbone interact. energy: -0.187 local terms energy: -141.506717 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -461.860268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.860268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.860268 (E_RNA) where: Base-Base interactions energy: -313.341 where: short stacking energy: -152.625 Base-Backbone interact. energy: -0.004 local terms energy: -148.515611 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -47.979 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: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -442.872866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.872866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.872866 (E_RNA) where: Base-Base interactions energy: -305.431 where: short stacking energy: -128.350 Base-Backbone interact. energy: 0.565 local terms energy: -138.006159 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -434.234932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.234932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.234932 (E_RNA) where: Base-Base interactions energy: -300.255 where: short stacking energy: -130.151 Base-Backbone interact. energy: -0.242 local terms energy: -133.737982 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -410.053667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.053667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.053667 (E_RNA) where: Base-Base interactions energy: -257.050 where: short stacking energy: -109.445 Base-Backbone interact. energy: -0.141 local terms energy: -152.862231 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -326.832386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.832386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.832386 (E_RNA) where: Base-Base interactions energy: -212.376 where: short stacking energy: -86.441 Base-Backbone interact. energy: -0.026 local terms energy: -114.430805 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -22.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -317.848222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.848222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.848222 (E_RNA) where: Base-Base interactions energy: -205.473 where: short stacking energy: -99.130 Base-Backbone interact. energy: -0.552 local terms energy: -111.823546 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -25.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -209.820767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.820767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.820767 (E_RNA) where: Base-Base interactions energy: -112.505 where: short stacking energy: -53.917 Base-Backbone interact. energy: -1.068 local terms energy: -96.247803 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -9.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -136.926652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.926652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.926652 (E_RNA) where: Base-Base interactions energy: -53.749 where: short stacking energy: -43.060 Base-Backbone interact. energy: -0.245 local terms energy: -82.932816 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -6.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -486.846122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.846122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.846122 (E_RNA) where: Base-Base interactions energy: -334.183 where: short stacking energy: -149.015 Base-Backbone interact. energy: 0.385 local terms energy: -153.048473 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -464.991982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.991982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.991982 (E_RNA) where: Base-Base interactions energy: -314.026 where: short stacking energy: -147.373 Base-Backbone interact. energy: -0.078 local terms energy: -150.888574 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -451.766484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.766484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.766484 (E_RNA) where: Base-Base interactions energy: -300.113 where: short stacking energy: -140.528 Base-Backbone interact. energy: -0.313 local terms energy: -151.340358 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -23.637 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: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -454.519073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.519073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.519073 (E_RNA) where: Base-Base interactions energy: -304.107 where: short stacking energy: -141.790 Base-Backbone interact. energy: -0.002 local terms energy: -150.410699 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -44.672 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: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -442.753649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.753649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.753649 (E_RNA) where: Base-Base interactions energy: -311.439 where: short stacking energy: -142.509 Base-Backbone interact. energy: -0.403 local terms energy: -130.911562 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -396.290250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.290250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.290250 (E_RNA) where: Base-Base interactions energy: -270.011 where: short stacking energy: -122.206 Base-Backbone interact. energy: -0.188 local terms energy: -126.091358 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -35.561 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: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -292.531571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.531571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.531571 (E_RNA) where: Base-Base interactions energy: -187.171 where: short stacking energy: -89.734 Base-Backbone interact. energy: -0.446 local terms energy: -104.914096 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -21.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -282.663838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.663838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.663838 (E_RNA) where: Base-Base interactions energy: -178.380 where: short stacking energy: -95.823 Base-Backbone interact. energy: 0.360 local terms energy: -104.643945 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -224.911129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.911129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.911129 (E_RNA) where: Base-Base interactions energy: -130.591 where: short stacking energy: -71.526 Base-Backbone interact. energy: -0.911 local terms energy: -93.409165 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -10.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -135.808525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.808525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.808525 (E_RNA) where: Base-Base interactions energy: -54.139 where: short stacking energy: -42.177 Base-Backbone interact. energy: -0.170 local terms energy: -81.499485 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: 5.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -489.631985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.631985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.631985 (E_RNA) where: Base-Base interactions energy: -334.522 where: short stacking energy: -147.636 Base-Backbone interact. energy: -0.118 local terms energy: -154.992758 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -451.251476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.251476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.251476 (E_RNA) where: Base-Base interactions energy: -292.803 where: short stacking energy: -140.347 Base-Backbone interact. energy: -0.115 local terms energy: -158.333094 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -453.909460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.909460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.909460 (E_RNA) where: Base-Base interactions energy: -304.809 where: short stacking energy: -144.582 Base-Backbone interact. energy: -0.503 local terms energy: -148.596620 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -449.565970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.565970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.565970 (E_RNA) where: Base-Base interactions energy: -301.256 where: short stacking energy: -142.396 Base-Backbone interact. energy: -0.011 local terms energy: -148.299221 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -40.610 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: 405 Temperature: 1.100000 Total energy: -431.699625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.699625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.699625 (E_RNA) where: Base-Base interactions energy: -290.291 where: short stacking energy: -128.639 Base-Backbone interact. energy: -0.001 local terms energy: -141.408188 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -41.900 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: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -397.694126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.694126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.694126 (E_RNA) where: Base-Base interactions energy: -263.106 where: short stacking energy: -114.173 Base-Backbone interact. energy: -0.662 local terms energy: -133.925820 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -21.414 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: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -323.005537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.005537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.005537 (E_RNA) where: Base-Base interactions energy: -211.725 where: short stacking energy: -100.368 Base-Backbone interact. energy: 1.685 local terms energy: -112.965510 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -28.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -275.199684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.199684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.199684 (E_RNA) where: Base-Base interactions energy: -164.572 where: short stacking energy: -85.894 Base-Backbone interact. energy: 0.947 local terms energy: -111.575178 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -16.879 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: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -221.445647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.445647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.445647 (E_RNA) where: Base-Base interactions energy: -139.466 where: short stacking energy: -65.300 Base-Backbone interact. energy: 2.168 local terms energy: -84.147001 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -7.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -127.979013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.979013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.979013 (E_RNA) where: Base-Base interactions energy: -55.303 where: short stacking energy: -33.801 Base-Backbone interact. energy: 1.588 local terms energy: -74.264219 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -5.367 tors. eta vs tors. theta energy: 0.247 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: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -494.192270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.192270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.192270 (E_RNA) where: Base-Base interactions energy: -336.530 where: short stacking energy: -141.985 Base-Backbone interact. energy: -0.867 local terms energy: -156.795958 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -448.048340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.048340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.048340 (E_RNA) where: Base-Base interactions energy: -306.477 where: short stacking energy: -145.304 Base-Backbone interact. energy: -0.068 local terms energy: -141.503319 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -444.156114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.156114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.156114 (E_RNA) where: Base-Base interactions energy: -296.517 where: short stacking energy: -133.692 Base-Backbone interact. energy: -0.023 local terms energy: -147.616216 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -440.828995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.828995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.828995 (E_RNA) where: Base-Base interactions energy: -298.561 where: short stacking energy: -137.434 Base-Backbone interact. energy: -0.750 local terms energy: -141.518208 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -442.037943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.037943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.037943 (E_RNA) where: Base-Base interactions energy: -298.741 where: short stacking energy: -132.368 Base-Backbone interact. energy: -1.263 local terms energy: -142.033152 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -412.260751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.260751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.260751 (E_RNA) where: Base-Base interactions energy: -272.701 where: short stacking energy: -107.411 Base-Backbone interact. energy: 0.523 local terms energy: -140.082452 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -20.006 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: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -312.357339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.357339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.357339 (E_RNA) where: Base-Base interactions energy: -196.473 where: short stacking energy: -93.803 Base-Backbone interact. energy: -0.192 local terms energy: -115.692519 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -277.723768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.723768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.723768 (E_RNA) where: Base-Base interactions energy: -186.621 where: short stacking energy: -95.351 Base-Backbone interact. energy: 0.900 local terms energy: -92.002545 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -14.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -290.495837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.495837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.495837 (E_RNA) where: Base-Base interactions energy: -177.258 where: short stacking energy: -91.839 Base-Backbone interact. energy: -0.190 local terms energy: -113.047836 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -17.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -148.837466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.837466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.837466 (E_RNA) where: Base-Base interactions energy: -53.046 where: short stacking energy: -53.046 Base-Backbone interact. energy: 0.356 local terms energy: -96.147239 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -6.452 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: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -486.432764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.432764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.432764 (E_RNA) where: Base-Base interactions energy: -334.412 where: short stacking energy: -143.997 Base-Backbone interact. energy: -0.395 local terms energy: -151.626117 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -38.169 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: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -447.696018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.696018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.696018 (E_RNA) where: Base-Base interactions energy: -299.203 where: short stacking energy: -127.075 Base-Backbone interact. energy: -1.055 local terms energy: -147.438008 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -21.775 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: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -458.253497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.253497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.253497 (E_RNA) where: Base-Base interactions energy: -301.475 where: short stacking energy: -140.658 Base-Backbone interact. energy: 1.348 local terms energy: -158.125678 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -41.177 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: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -452.426977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.426977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.426977 (E_RNA) where: Base-Base interactions energy: -303.638 where: short stacking energy: -129.886 Base-Backbone interact. energy: 0.574 local terms energy: -149.362648 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -434.244955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.244955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.244955 (E_RNA) where: Base-Base interactions energy: -296.358 where: short stacking energy: -133.448 Base-Backbone interact. energy: -0.872 local terms energy: -137.014416 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -40.503 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: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -430.688776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.688776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.688776 (E_RNA) where: Base-Base interactions energy: -293.617 where: short stacking energy: -118.051 Base-Backbone interact. energy: 2.706 local terms energy: -139.777602 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -33.291 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: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -325.272562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.272562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.272562 (E_RNA) where: Base-Base interactions energy: -213.185 where: short stacking energy: -92.757 Base-Backbone interact. energy: -0.452 local terms energy: -111.635522 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -294.769653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.769653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.769653 (E_RNA) where: Base-Base interactions energy: -193.313 where: short stacking energy: -91.170 Base-Backbone interact. energy: -0.477 local terms energy: -100.980138 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -17.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -151.220707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.220707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.220707 (E_RNA) where: Base-Base interactions energy: -61.225 where: short stacking energy: -58.562 Base-Backbone interact. energy: 0.442 local terms energy: -90.438088 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -8.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -142.749420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.749420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.749420 (E_RNA) where: Base-Base interactions energy: -70.082 where: short stacking energy: -36.262 Base-Backbone interact. energy: -0.107 local terms energy: -72.559723 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: 3.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -471.362137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.362137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.362137 (E_RNA) where: Base-Base interactions energy: -312.187 where: short stacking energy: -139.160 Base-Backbone interact. energy: -0.006 local terms energy: -159.168698 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -481.361080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.361080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.361080 (E_RNA) where: Base-Base interactions energy: -327.509 where: short stacking energy: -135.789 Base-Backbone interact. energy: -0.703 local terms energy: -153.149401 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -18.974 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: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -457.964185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.964185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.964185 (E_RNA) where: Base-Base interactions energy: -301.258 where: short stacking energy: -133.876 Base-Backbone interact. energy: -0.262 local terms energy: -156.443500 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -446.057954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.057954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.057954 (E_RNA) where: Base-Base interactions energy: -301.522 where: short stacking energy: -139.141 Base-Backbone interact. energy: -0.017 local terms energy: -144.519512 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -426.115904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.115904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.115904 (E_RNA) where: Base-Base interactions energy: -292.425 where: short stacking energy: -133.621 Base-Backbone interact. energy: -0.308 local terms energy: -133.383632 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -15.328 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: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -411.627211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.627211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.627211 (E_RNA) where: Base-Base interactions energy: -267.534 where: short stacking energy: -120.634 Base-Backbone interact. energy: -0.910 local terms energy: -143.182853 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -324.031187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.031187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.031187 (E_RNA) where: Base-Base interactions energy: -198.368 where: short stacking energy: -89.860 Base-Backbone interact. energy: -0.136 local terms energy: -125.527094 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -28.630 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: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -277.002700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.002700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.002700 (E_RNA) where: Base-Base interactions energy: -182.003 where: short stacking energy: -81.698 Base-Backbone interact. energy: -0.229 local terms energy: -94.770192 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -9.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -148.777494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.777494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.777494 (E_RNA) where: Base-Base interactions energy: -55.540 where: short stacking energy: -43.315 Base-Backbone interact. energy: 0.446 local terms energy: -93.683578 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -19.855 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: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -146.186711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.186711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.186711 (E_RNA) where: Base-Base interactions energy: -53.825 where: short stacking energy: -46.983 Base-Backbone interact. energy: -0.689 local terms energy: -91.672865 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -6.528 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: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -480.272875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.272875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.272875 (E_RNA) where: Base-Base interactions energy: -320.457 where: short stacking energy: -141.914 Base-Backbone interact. energy: -0.096 local terms energy: -159.719329 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -46.096 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: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -486.566458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.566458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.566458 (E_RNA) where: Base-Base interactions energy: -328.850 where: short stacking energy: -147.371 Base-Backbone interact. energy: -0.085 local terms energy: -157.632007 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -44.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -456.230416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.230416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.230416 (E_RNA) where: Base-Base interactions energy: -313.489 where: short stacking energy: -146.219 Base-Backbone interact. energy: -0.226 local terms energy: -142.516038 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -43.502 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: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -452.129484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.129484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.129484 (E_RNA) where: Base-Base interactions energy: -313.834 where: short stacking energy: -139.854 Base-Backbone interact. energy: -0.336 local terms energy: -137.959371 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -37.649 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: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -431.620833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.620833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.620833 (E_RNA) where: Base-Base interactions energy: -288.664 where: short stacking energy: -132.821 Base-Backbone interact. energy: 0.636 local terms energy: -143.592910 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -410.664421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.664421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.664421 (E_RNA) where: Base-Base interactions energy: -277.031 where: short stacking energy: -125.270 Base-Backbone interact. energy: -0.868 local terms energy: -132.766173 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -39.454 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: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -322.966768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.966768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.966768 (E_RNA) where: Base-Base interactions energy: -211.804 where: short stacking energy: -95.511 Base-Backbone interact. energy: -0.376 local terms energy: -110.786627 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -272.931680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.931680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.931680 (E_RNA) where: Base-Base interactions energy: -169.318 where: short stacking energy: -78.559 Base-Backbone interact. energy: -0.364 local terms energy: -103.250102 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -15.063 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: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -150.175510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.175510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.175510 (E_RNA) where: Base-Base interactions energy: -62.604 where: short stacking energy: -40.527 Base-Backbone interact. energy: 0.496 local terms energy: -88.068059 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -9.599 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: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -148.610299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.610299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.610299 (E_RNA) where: Base-Base interactions energy: -54.114 where: short stacking energy: -48.563 Base-Backbone interact. energy: 1.144 local terms energy: -95.640803 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -10.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -490.533153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.533153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.533153 (E_RNA) where: Base-Base interactions energy: -340.539 where: short stacking energy: -144.706 Base-Backbone interact. energy: -0.853 local terms energy: -149.141044 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -479.668986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.668986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.668986 (E_RNA) where: Base-Base interactions energy: -320.428 where: short stacking energy: -139.535 Base-Backbone interact. energy: 0.002 local terms energy: -159.243277 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -46.777 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: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -454.066734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.066734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.066734 (E_RNA) where: Base-Base interactions energy: -306.222 where: short stacking energy: -136.818 Base-Backbone interact. energy: -0.289 local terms energy: -147.555849 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -445.765813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.765813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.765813 (E_RNA) where: Base-Base interactions energy: -299.100 where: short stacking energy: -137.276 Base-Backbone interact. energy: -0.170 local terms energy: -146.495713 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -36.733 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: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -417.848201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.848201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.848201 (E_RNA) where: Base-Base interactions energy: -273.027 where: short stacking energy: -129.326 Base-Backbone interact. energy: -0.097 local terms energy: -144.723964 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -14.907 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: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -423.180159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.180159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.180159 (E_RNA) where: Base-Base interactions energy: -294.229 where: short stacking energy: -132.754 Base-Backbone interact. energy: -0.491 local terms energy: -128.460755 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -321.360935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.360935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.360935 (E_RNA) where: Base-Base interactions energy: -196.239 where: short stacking energy: -95.875 Base-Backbone interact. energy: -0.138 local terms energy: -124.984405 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -28.359 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: 410 Temperature: 1.250000 Total energy: -222.964494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.964494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.964494 (E_RNA) where: Base-Base interactions energy: -134.021 where: short stacking energy: -73.243 Base-Backbone interact. energy: -0.571 local terms energy: -88.373002 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -4.909 tors. eta vs tors. theta energy: -14.051 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: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -153.481708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.481708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.481708 (E_RNA) where: Base-Base interactions energy: -67.929 where: short stacking energy: -55.867 Base-Backbone interact. energy: 2.666 local terms energy: -88.217875 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -3.175 tors. eta vs tors. theta energy: -6.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -137.737549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.737549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.737549 (E_RNA) where: Base-Base interactions energy: -47.905 where: short stacking energy: -45.619 Base-Backbone interact. energy: 1.348 local terms energy: -91.180497 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -9.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -495.506020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.506020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.506020 (E_RNA) where: Base-Base interactions energy: -332.052 where: short stacking energy: -142.409 Base-Backbone interact. energy: -0.911 local terms energy: -162.543237 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -43.847 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: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -462.976076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.976076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.976076 (E_RNA) where: Base-Base interactions energy: -311.070 where: short stacking energy: -137.615 Base-Backbone interact. energy: -0.011 local terms energy: -151.894652 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -463.808864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.808864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.808864 (E_RNA) where: Base-Base interactions energy: -309.956 where: short stacking energy: -125.670 Base-Backbone interact. energy: -1.759 local terms energy: -152.094235 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -456.674584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.674584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.674584 (E_RNA) where: Base-Base interactions energy: -309.594 where: short stacking energy: -139.340 Base-Backbone interact. energy: -1.423 local terms energy: -145.657335 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -414.481666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.481666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.481666 (E_RNA) where: Base-Base interactions energy: -286.003 where: short stacking energy: -117.034 Base-Backbone interact. energy: -0.193 local terms energy: -128.285836 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -423.766886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.766886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.766886 (E_RNA) where: Base-Base interactions energy: -285.714 where: short stacking energy: -124.770 Base-Backbone interact. energy: 0.202 local terms energy: -138.255355 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -14.773 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: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -321.042094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.042094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.042094 (E_RNA) where: Base-Base interactions energy: -206.518 where: short stacking energy: -97.919 Base-Backbone interact. energy: -0.313 local terms energy: -114.211424 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -168.670102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.670102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.670102 (E_RNA) where: Base-Base interactions energy: -85.271 where: short stacking energy: -39.737 Base-Backbone interact. energy: -0.434 local terms energy: -82.964802 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -2.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -205.367266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.367266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.367266 (E_RNA) where: Base-Base interactions energy: -100.401 where: short stacking energy: -55.013 Base-Backbone interact. energy: -0.799 local terms energy: -104.167896 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -20.470 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: 411 Temperature: 1.350000 Total energy: -127.361147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.361147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.361147 (E_RNA) where: Base-Base interactions energy: -50.167 where: short stacking energy: -39.106 Base-Backbone interact. energy: -0.912 local terms energy: -76.282055 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: 4.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -481.009414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.009414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.009414 (E_RNA) where: Base-Base interactions energy: -319.224 where: short stacking energy: -150.839 Base-Backbone interact. energy: -0.005 local terms energy: -161.780445 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -44.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -473.783074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.783074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.783074 (E_RNA) where: Base-Base interactions energy: -322.314 where: short stacking energy: -144.450 Base-Backbone interact. energy: -0.284 local terms energy: -151.185230 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -457.318039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.318039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.318039 (E_RNA) where: Base-Base interactions energy: -306.628 where: short stacking energy: -137.560 Base-Backbone interact. energy: -0.174 local terms energy: -150.516712 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -44.009 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: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -444.859827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.859827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.859827 (E_RNA) where: Base-Base interactions energy: -301.165 where: short stacking energy: -135.787 Base-Backbone interact. energy: -0.024 local terms energy: -143.670912 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -429.420000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.420000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.420000 (E_RNA) where: Base-Base interactions energy: -300.832 where: short stacking energy: -131.261 Base-Backbone interact. energy: -0.340 local terms energy: -128.248267 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -412.717302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.717302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.717302 (E_RNA) where: Base-Base interactions energy: -269.138 where: short stacking energy: -118.813 Base-Backbone interact. energy: -0.423 local terms energy: -143.155996 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -311.682721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.682721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.682721 (E_RNA) where: Base-Base interactions energy: -188.194 where: short stacking energy: -87.340 Base-Backbone interact. energy: -0.764 local terms energy: -122.725106 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -172.566254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.566254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.566254 (E_RNA) where: Base-Base interactions energy: -88.041 where: short stacking energy: -50.419 Base-Backbone interact. energy: -0.158 local terms energy: -84.367361 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -1.913 tors. eta vs tors. theta energy: -3.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -196.949432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.949432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.949432 (E_RNA) where: Base-Base interactions energy: -106.037 where: short stacking energy: -55.182 Base-Backbone interact. energy: -0.261 local terms energy: -90.651090 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -3.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -134.428678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.428678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.428678 (E_RNA) where: Base-Base interactions energy: -37.349 where: short stacking energy: -37.349 Base-Backbone interact. energy: 0.457 local terms energy: -97.537288 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -6.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -483.333041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.333041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.333041 (E_RNA) where: Base-Base interactions energy: -318.501 where: short stacking energy: -144.907 Base-Backbone interact. energy: -0.044 local terms energy: -164.787915 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -473.399389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.399389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.399389 (E_RNA) where: Base-Base interactions energy: -326.060 where: short stacking energy: -138.075 Base-Backbone interact. energy: -0.765 local terms energy: -146.574376 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -23.389 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: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -449.700260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.700260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.700260 (E_RNA) where: Base-Base interactions energy: -300.550 where: short stacking energy: -138.945 Base-Backbone interact. energy: -0.485 local terms energy: -148.664967 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -448.492668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.492668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.492668 (E_RNA) where: Base-Base interactions energy: -302.438 where: short stacking energy: -133.021 Base-Backbone interact. energy: 0.134 local terms energy: -146.188337 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -23.532 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: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -425.116056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.116056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.116056 (E_RNA) where: Base-Base interactions energy: -275.730 where: short stacking energy: -121.659 Base-Backbone interact. energy: 1.287 local terms energy: -150.673287 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -406.546069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.546069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.546069 (E_RNA) where: Base-Base interactions energy: -268.778 where: short stacking energy: -124.527 Base-Backbone interact. energy: -0.375 local terms energy: -137.393433 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -341.699108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.699108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.699108 (E_RNA) where: Base-Base interactions energy: -228.780 where: short stacking energy: -105.083 Base-Backbone interact. energy: -0.224 local terms energy: -112.695462 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -25.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -224.266599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.266599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.266599 (E_RNA) where: Base-Base interactions energy: -121.926 where: short stacking energy: -63.434 Base-Backbone interact. energy: -0.410 local terms energy: -101.930208 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -12.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -154.250438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.250438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.250438 (E_RNA) where: Base-Base interactions energy: -63.162 where: short stacking energy: -52.642 Base-Backbone interact. energy: 0.092 local terms energy: -91.180074 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -17.518 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: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -134.303151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.303151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.303151 (E_RNA) where: Base-Base interactions energy: -51.219 where: short stacking energy: -51.057 Base-Backbone interact. energy: -0.939 local terms energy: -82.145322 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -489.431654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.431654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.431654 (E_RNA) where: Base-Base interactions energy: -330.933 where: short stacking energy: -145.868 Base-Backbone interact. energy: -0.247 local terms energy: -158.251216 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -42.385 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: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -464.756862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.756862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.756862 (E_RNA) where: Base-Base interactions energy: -311.213 where: short stacking energy: -143.342 Base-Backbone interact. energy: -0.019 local terms energy: -153.524515 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -450.699360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.699360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.699360 (E_RNA) where: Base-Base interactions energy: -303.014 where: short stacking energy: -135.587 Base-Backbone interact. energy: -1.533 local terms energy: -146.152736 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -453.759977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.759977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.759977 (E_RNA) where: Base-Base interactions energy: -302.324 where: short stacking energy: -147.441 Base-Backbone interact. energy: -0.279 local terms energy: -151.156906 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -413.190012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.190012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.190012 (E_RNA) where: Base-Base interactions energy: -275.375 where: short stacking energy: -127.913 Base-Backbone interact. energy: -0.375 local terms energy: -137.439656 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -392.567747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.567747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.567747 (E_RNA) where: Base-Base interactions energy: -252.139 where: short stacking energy: -123.501 Base-Backbone interact. energy: -0.042 local terms energy: -140.386738 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -279.784240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.784240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.784240 (E_RNA) where: Base-Base interactions energy: -179.740 where: short stacking energy: -75.471 Base-Backbone interact. energy: -0.629 local terms energy: -99.415878 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -17.139 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: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -348.127779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.127779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.127779 (E_RNA) where: Base-Base interactions energy: -226.832 where: short stacking energy: -92.849 Base-Backbone interact. energy: -0.230 local terms energy: -121.066122 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -26.525 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: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -189.656221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.656221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.656221 (E_RNA) where: Base-Base interactions energy: -91.391 where: short stacking energy: -53.447 Base-Backbone interact. energy: 0.780 local terms energy: -99.045343 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -4.050 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: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -141.274216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.274216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.274216 (E_RNA) where: Base-Base interactions energy: -47.801 where: short stacking energy: -48.089 Base-Backbone interact. energy: -0.055 local terms energy: -93.417311 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -8.932 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: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -500.655964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.655964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.655964 (E_RNA) where: Base-Base interactions energy: -338.275 where: short stacking energy: -147.373 Base-Backbone interact. energy: -0.173 local terms energy: -162.208013 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -44.240 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: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -470.451365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.451365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.451365 (E_RNA) where: Base-Base interactions energy: -323.429 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.158 local terms energy: -146.864303 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -463.005504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.005504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.005504 (E_RNA) where: Base-Base interactions energy: -316.496 where: short stacking energy: -147.674 Base-Backbone interact. energy: -0.002 local terms energy: -146.507825 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -22.023 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: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -450.761137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.761137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.761137 (E_RNA) where: Base-Base interactions energy: -308.305 where: short stacking energy: -141.440 Base-Backbone interact. energy: -0.148 local terms energy: -142.307866 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -21.255 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: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -415.199293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.199293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.199293 (E_RNA) where: Base-Base interactions energy: -290.830 where: short stacking energy: -129.274 Base-Backbone interact. energy: -0.526 local terms energy: -123.842474 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -15.664 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: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -391.350794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.350794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.350794 (E_RNA) where: Base-Base interactions energy: -257.085 where: short stacking energy: -113.731 Base-Backbone interact. energy: -0.135 local terms energy: -134.130639 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -34.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -299.646183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.646183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.646183 (E_RNA) where: Base-Base interactions energy: -192.337 where: short stacking energy: -83.789 Base-Backbone interact. energy: -0.035 local terms energy: -107.274924 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -16.516 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: 415 Temperature: 1.250000 Total energy: -343.108639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.108639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.108639 (E_RNA) where: Base-Base interactions energy: -225.099 where: short stacking energy: -106.832 Base-Backbone interact. energy: -0.290 local terms energy: -117.719272 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -167.156336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.156336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.156336 (E_RNA) where: Base-Base interactions energy: -83.448 where: short stacking energy: -65.293 Base-Backbone interact. energy: -0.276 local terms energy: -83.432272 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -9.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -145.867171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.867171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.867171 (E_RNA) where: Base-Base interactions energy: -46.913 where: short stacking energy: -46.913 Base-Backbone interact. energy: -0.175 local terms energy: -98.778798 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -15.988 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: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -488.592582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.592582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.592582 (E_RNA) where: Base-Base interactions energy: -334.849 where: short stacking energy: -147.553 Base-Backbone interact. energy: -0.191 local terms energy: -153.551788 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -462.256690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.256690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.256690 (E_RNA) where: Base-Base interactions energy: -311.690 where: short stacking energy: -139.771 Base-Backbone interact. energy: -0.680 local terms energy: -149.885758 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -23.886 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: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -466.834506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.834506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.834506 (E_RNA) where: Base-Base interactions energy: -307.139 where: short stacking energy: -144.188 Base-Backbone interact. energy: -0.314 local terms energy: -159.380671 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -48.673 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: 416 Temperature: 1.050000 Total energy: -448.163651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.163651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.163651 (E_RNA) where: Base-Base interactions energy: -309.139 where: short stacking energy: -145.339 Base-Backbone interact. energy: -0.098 local terms energy: -138.927073 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -421.057788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.057788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.057788 (E_RNA) where: Base-Base interactions energy: -285.490 where: short stacking energy: -131.535 Base-Backbone interact. energy: -0.336 local terms energy: -135.231628 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -397.202457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.202457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.202457 (E_RNA) where: Base-Base interactions energy: -261.040 where: short stacking energy: -120.426 Base-Backbone interact. energy: -0.252 local terms energy: -135.910210 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -21.259 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: 416 Temperature: 1.200000 Total energy: -347.561192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.561192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.561192 (E_RNA) where: Base-Base interactions energy: -220.638 where: short stacking energy: -106.633 Base-Backbone interact. energy: -0.976 local terms energy: -125.947118 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -238.293267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.293267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.293267 (E_RNA) where: Base-Base interactions energy: -153.887 where: short stacking energy: -70.043 Base-Backbone interact. energy: 0.166 local terms energy: -84.572640 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -144.932206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.932206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.932206 (E_RNA) where: Base-Base interactions energy: -66.196 where: short stacking energy: -46.033 Base-Backbone interact. energy: 0.161 local terms energy: -78.896670 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: 4.238 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: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -127.481179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.481179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.481179 (E_RNA) where: Base-Base interactions energy: -55.422 where: short stacking energy: -38.572 Base-Backbone interact. energy: 2.760 local terms energy: -74.819200 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -15.475 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: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -480.605252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.605252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.605252 (E_RNA) where: Base-Base interactions energy: -332.425 where: short stacking energy: -146.236 Base-Backbone interact. energy: -0.426 local terms energy: -147.753821 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -458.407607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.407607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.407607 (E_RNA) where: Base-Base interactions energy: -311.826 where: short stacking energy: -133.781 Base-Backbone interact. energy: -0.123 local terms energy: -146.458352 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -37.379 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: 417 Temperature: 1.000000 Total energy: -460.388149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.388149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.388149 (E_RNA) where: Base-Base interactions energy: -312.406 where: short stacking energy: -134.418 Base-Backbone interact. energy: -0.420 local terms energy: -147.561910 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -448.423003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.423003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.423003 (E_RNA) where: Base-Base interactions energy: -296.680 where: short stacking energy: -138.081 Base-Backbone interact. energy: -0.610 local terms energy: -151.132129 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -21.893 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: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -416.352543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.352543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.352543 (E_RNA) where: Base-Base interactions energy: -290.544 where: short stacking energy: -126.325 Base-Backbone interact. energy: -0.016 local terms energy: -125.793174 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -384.980753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.980753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.980753 (E_RNA) where: Base-Base interactions energy: -254.480 where: short stacking energy: -110.784 Base-Backbone interact. energy: -0.424 local terms energy: -130.076987 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -323.272036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.272036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.272036 (E_RNA) where: Base-Base interactions energy: -210.682 where: short stacking energy: -105.161 Base-Backbone interact. energy: 0.469 local terms energy: -113.058835 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -25.918 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: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -254.455120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.455120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.455120 (E_RNA) where: Base-Base interactions energy: -139.241 where: short stacking energy: -84.446 Base-Backbone interact. energy: 0.586 local terms energy: -115.800181 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -149.802483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.802483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.802483 (E_RNA) where: Base-Base interactions energy: -55.936 where: short stacking energy: -56.015 Base-Backbone interact. energy: 1.535 local terms energy: -95.401749 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -8.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -130.876212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.876212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.876212 (E_RNA) where: Base-Base interactions energy: -54.042 where: short stacking energy: -32.303 Base-Backbone interact. energy: -0.331 local terms energy: -76.503926 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: 4.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -484.143738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.143738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.143738 (E_RNA) where: Base-Base interactions energy: -331.374 where: short stacking energy: -145.389 Base-Backbone interact. energy: -0.581 local terms energy: -152.188529 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -458.043064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.043064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.043064 (E_RNA) where: Base-Base interactions energy: -306.772 where: short stacking energy: -143.690 Base-Backbone interact. energy: -0.413 local terms energy: -150.858665 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -459.481584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.481584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.481584 (E_RNA) where: Base-Base interactions energy: -316.109 where: short stacking energy: -137.112 Base-Backbone interact. energy: -0.044 local terms energy: -143.328435 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -40.068 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: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -445.953058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.953058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.953058 (E_RNA) where: Base-Base interactions energy: -300.869 where: short stacking energy: -134.063 Base-Backbone interact. energy: 0.073 local terms energy: -145.156375 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -429.171313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.171313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.171313 (E_RNA) where: Base-Base interactions energy: -292.678 where: short stacking energy: -127.303 Base-Backbone interact. energy: -1.740 local terms energy: -134.752730 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -404.342708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.342708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.342708 (E_RNA) where: Base-Base interactions energy: -271.203 where: short stacking energy: -116.922 Base-Backbone interact. energy: -0.580 local terms energy: -132.560357 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -280.253055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.253055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.253055 (E_RNA) where: Base-Base interactions energy: -161.569 where: short stacking energy: -81.553 Base-Backbone interact. energy: -0.136 local terms energy: -118.548557 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -17.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -219.874932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.874932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.874932 (E_RNA) where: Base-Base interactions energy: -118.528 where: short stacking energy: -66.881 Base-Backbone interact. energy: -0.390 local terms energy: -100.957273 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -10.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -139.709936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.709936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.709936 (E_RNA) where: Base-Base interactions energy: -65.418 where: short stacking energy: -44.243 Base-Backbone interact. energy: -0.731 local terms energy: -73.561465 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: 3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -135.415346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.415346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.415346 (E_RNA) where: Base-Base interactions energy: -42.193 where: short stacking energy: -40.397 Base-Backbone interact. energy: -0.612 local terms energy: -92.610145 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -0.452 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: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -489.984674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.984674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.984674 (E_RNA) where: Base-Base interactions energy: -327.325 where: short stacking energy: -142.498 Base-Backbone interact. energy: 0.037 local terms energy: -162.696903 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -42.247 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: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -470.095469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.095469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.095469 (E_RNA) where: Base-Base interactions energy: -309.133 where: short stacking energy: -148.049 Base-Backbone interact. energy: -0.080 local terms energy: -160.882068 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -448.528663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.528663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.528663 (E_RNA) where: Base-Base interactions energy: -299.459 where: short stacking energy: -129.682 Base-Backbone interact. energy: -0.117 local terms energy: -148.953196 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -22.084 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: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -439.648485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.648485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.648485 (E_RNA) where: Base-Base interactions energy: -303.131 where: short stacking energy: -132.819 Base-Backbone interact. energy: -0.228 local terms energy: -136.289495 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -20.524 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: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -447.770527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.770527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.770527 (E_RNA) where: Base-Base interactions energy: -297.067 where: short stacking energy: -139.026 Base-Backbone interact. energy: 0.036 local terms energy: -150.739627 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -391.843389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.843389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.843389 (E_RNA) where: Base-Base interactions energy: -262.721 where: short stacking energy: -120.488 Base-Backbone interact. energy: 0.497 local terms energy: -129.619138 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -290.557319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.557319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.557319 (E_RNA) where: Base-Base interactions energy: -182.343 where: short stacking energy: -79.925 Base-Backbone interact. energy: 0.592 local terms energy: -108.806855 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -20.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -213.578689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.578689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.578689 (E_RNA) where: Base-Base interactions energy: -113.384 where: short stacking energy: -53.482 Base-Backbone interact. energy: -0.767 local terms energy: -99.427216 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -149.678517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.678517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.678517 (E_RNA) where: Base-Base interactions energy: -56.332 where: short stacking energy: -42.367 Base-Backbone interact. energy: -0.252 local terms energy: -93.094919 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -5.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -136.021250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.021250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.021250 (E_RNA) where: Base-Base interactions energy: -46.455 where: short stacking energy: -44.267 Base-Backbone interact. energy: -0.465 local terms energy: -89.101782 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -5.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -490.903415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.903415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.903415 (E_RNA) where: Base-Base interactions energy: -334.836 where: short stacking energy: -148.040 Base-Backbone interact. energy: -1.247 local terms energy: -154.819892 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -41.841 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: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -474.887368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.887368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.887368 (E_RNA) where: Base-Base interactions energy: -318.225 where: short stacking energy: -149.497 Base-Backbone interact. energy: -0.001 local terms energy: -156.660603 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -446.858261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.858261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.858261 (E_RNA) where: Base-Base interactions energy: -291.115 where: short stacking energy: -132.634 Base-Backbone interact. energy: -0.109 local terms energy: -155.634709 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -445.277403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.277403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.277403 (E_RNA) where: Base-Base interactions energy: -296.014 where: short stacking energy: -138.432 Base-Backbone interact. energy: 0.346 local terms energy: -149.608526 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -428.881314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.881314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.881314 (E_RNA) where: Base-Base interactions energy: -291.480 where: short stacking energy: -126.842 Base-Backbone interact. energy: -0.843 local terms energy: -136.557592 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -34.102 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: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -409.757594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.757594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.757594 (E_RNA) where: Base-Base interactions energy: -272.261 where: short stacking energy: -119.363 Base-Backbone interact. energy: -0.275 local terms energy: -137.221565 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -35.891 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: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -310.920561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.920561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.920561 (E_RNA) where: Base-Base interactions energy: -197.284 where: short stacking energy: -97.762 Base-Backbone interact. energy: -0.339 local terms energy: -113.296998 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -27.559 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: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -214.225051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.225051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.225051 (E_RNA) where: Base-Base interactions energy: -118.703 where: short stacking energy: -64.760 Base-Backbone interact. energy: -0.902 local terms energy: -94.620079 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -4.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -204.188003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.188003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.188003 (E_RNA) where: Base-Base interactions energy: -111.266 where: short stacking energy: -64.841 Base-Backbone interact. energy: -0.528 local terms energy: -92.393773 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -12.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -126.345201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.345201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.345201 (E_RNA) where: Base-Base interactions energy: -47.887 where: short stacking energy: -41.954 Base-Backbone interact. energy: -0.602 local terms energy: -77.855918 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -8.855 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: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -485.082648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.082648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.082648 (E_RNA) where: Base-Base interactions energy: -337.716 where: short stacking energy: -148.191 Base-Backbone interact. energy: 0.414 local terms energy: -147.780354 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -25.180 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: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -470.695451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.695451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.695451 (E_RNA) where: Base-Base interactions energy: -319.999 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.673 local terms energy: -150.023154 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -452.547350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.547350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.547350 (E_RNA) where: Base-Base interactions energy: -300.757 where: short stacking energy: -139.708 Base-Backbone interact. energy: -0.279 local terms energy: -151.510670 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -46.377 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: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -431.702664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.702664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.702664 (E_RNA) where: Base-Base interactions energy: -291.991 where: short stacking energy: -124.607 Base-Backbone interact. energy: -0.511 local terms energy: -139.201428 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -441.812498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.812498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.812498 (E_RNA) where: Base-Base interactions energy: -299.848 where: short stacking energy: -134.561 Base-Backbone interact. energy: -0.111 local terms energy: -141.854117 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -34.956 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: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -405.959928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.959928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.959928 (E_RNA) where: Base-Base interactions energy: -266.256 where: short stacking energy: -121.633 Base-Backbone interact. energy: -0.633 local terms energy: -139.071672 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -320.060275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.060275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.060275 (E_RNA) where: Base-Base interactions energy: -207.936 where: short stacking energy: -100.287 Base-Backbone interact. energy: 1.786 local terms energy: -113.909785 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -22.693 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: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -233.271278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.271278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.271278 (E_RNA) where: Base-Base interactions energy: -139.589 where: short stacking energy: -64.074 Base-Backbone interact. energy: -0.631 local terms energy: -93.051566 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -3.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -194.513261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.513261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.513261 (E_RNA) where: Base-Base interactions energy: -99.256 where: short stacking energy: -55.189 Base-Backbone interact. energy: 1.100 local terms energy: -96.357469 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -2.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -133.726229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.726229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.726229 (E_RNA) where: Base-Base interactions energy: -49.616 where: short stacking energy: -48.290 Base-Backbone interact. energy: -0.257 local terms energy: -83.853489 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -3.359 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: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -486.091508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.091508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.091508 (E_RNA) where: Base-Base interactions energy: -329.890 where: short stacking energy: -138.655 Base-Backbone interact. energy: -2.234 local terms energy: -153.967894 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -477.985003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.985003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.985003 (E_RNA) where: Base-Base interactions energy: -320.128 where: short stacking energy: -144.609 Base-Backbone interact. energy: -0.007 local terms energy: -157.850473 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -45.069 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: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -453.769807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.769807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.769807 (E_RNA) where: Base-Base interactions energy: -319.676 where: short stacking energy: -147.625 Base-Backbone interact. energy: -0.055 local terms energy: -134.039001 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -455.221225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.221225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.221225 (E_RNA) where: Base-Base interactions energy: -307.720 where: short stacking energy: -143.653 Base-Backbone interact. energy: -0.425 local terms energy: -147.076641 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -409.142901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.142901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.142901 (E_RNA) where: Base-Base interactions energy: -266.745 where: short stacking energy: -113.059 Base-Backbone interact. energy: -1.231 local terms energy: -141.166995 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -428.139418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.139418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.139418 (E_RNA) where: Base-Base interactions energy: -285.837 where: short stacking energy: -128.292 Base-Backbone interact. energy: -0.505 local terms energy: -141.798251 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -323.525026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.525026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.525026 (E_RNA) where: Base-Base interactions energy: -212.083 where: short stacking energy: -96.284 Base-Backbone interact. energy: -0.329 local terms energy: -111.112485 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -248.432016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.432016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.432016 (E_RNA) where: Base-Base interactions energy: -149.617 where: short stacking energy: -79.242 Base-Backbone interact. energy: 0.214 local terms energy: -99.029389 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -12.137 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -18.522 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: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -205.169935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.169935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.169935 (E_RNA) where: Base-Base interactions energy: -110.520 where: short stacking energy: -49.244 Base-Backbone interact. energy: 0.240 local terms energy: -94.889746 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -6.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -214.460621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.460621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.460621 (E_RNA) where: Base-Base interactions energy: -113.135 where: short stacking energy: -55.929 Base-Backbone interact. energy: -0.252 local terms energy: -101.072997 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -11.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -492.755558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.755558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.755558 (E_RNA) where: Base-Base interactions energy: -343.326 where: short stacking energy: -146.694 Base-Backbone interact. energy: 0.073 local terms energy: -149.502248 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -43.060 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: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -465.656197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.656197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.656197 (E_RNA) where: Base-Base interactions energy: -311.107 where: short stacking energy: -145.336 Base-Backbone interact. energy: -0.445 local terms energy: -154.103499 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -458.235837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.235837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.235837 (E_RNA) where: Base-Base interactions energy: -311.664 where: short stacking energy: -135.106 Base-Backbone interact. energy: -0.043 local terms energy: -146.528385 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -452.823489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.823489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.823489 (E_RNA) where: Base-Base interactions energy: -301.522 where: short stacking energy: -125.751 Base-Backbone interact. energy: -0.590 local terms energy: -150.712010 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -38.368 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: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -422.739465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.739465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.739465 (E_RNA) where: Base-Base interactions energy: -279.608 where: short stacking energy: -128.240 Base-Backbone interact. energy: -0.130 local terms energy: -143.002066 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -422.101442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.101442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.101442 (E_RNA) where: Base-Base interactions energy: -286.524 where: short stacking energy: -127.928 Base-Backbone interact. energy: -0.124 local terms energy: -135.453972 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -340.167469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.167469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.167469 (E_RNA) where: Base-Base interactions energy: -215.805 where: short stacking energy: -99.898 Base-Backbone interact. energy: -0.423 local terms energy: -123.940223 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -27.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -341.424672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.424672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.424672 (E_RNA) where: Base-Base interactions energy: -235.766 where: short stacking energy: -104.608 Base-Backbone interact. energy: 4.965 local terms energy: -110.624470 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -22.017 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: 423 Temperature: 1.300000 Total energy: -152.997926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.997926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.997926 (E_RNA) where: Base-Base interactions energy: -49.166 where: short stacking energy: -47.108 Base-Backbone interact. energy: 1.157 local terms energy: -104.989156 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -9.695 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: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -241.833817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.833817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.833817 (E_RNA) where: Base-Base interactions energy: -142.331 where: short stacking energy: -70.903 Base-Backbone interact. energy: 0.270 local terms energy: -99.773398 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -12.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -488.677700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.677700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.677700 (E_RNA) where: Base-Base interactions energy: -338.271 where: short stacking energy: -145.486 Base-Backbone interact. energy: -0.832 local terms energy: -149.574912 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -21.779 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: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -466.128328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.128328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.128328 (E_RNA) where: Base-Base interactions energy: -319.148 where: short stacking energy: -148.371 Base-Backbone interact. energy: -0.627 local terms energy: -146.353174 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -43.501 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: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -467.655567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.655567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.655567 (E_RNA) where: Base-Base interactions energy: -310.224 where: short stacking energy: -132.509 Base-Backbone interact. energy: -0.019 local terms energy: -157.412443 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -444.563572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.563572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.563572 (E_RNA) where: Base-Base interactions energy: -309.745 where: short stacking energy: -137.127 Base-Backbone interact. energy: -0.102 local terms energy: -134.716774 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -439.743002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.743002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.743002 (E_RNA) where: Base-Base interactions energy: -300.219 where: short stacking energy: -134.497 Base-Backbone interact. energy: -0.032 local terms energy: -139.492641 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -420.689394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.689394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.689394 (E_RNA) where: Base-Base interactions energy: -282.723 where: short stacking energy: -127.500 Base-Backbone interact. energy: -0.432 local terms energy: -137.533760 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -370.319128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.319128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.319128 (E_RNA) where: Base-Base interactions energy: -245.287 where: short stacking energy: -112.282 Base-Backbone interact. energy: -0.882 local terms energy: -124.150375 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -30.004 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: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -271.976824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.976824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.976824 (E_RNA) where: Base-Base interactions energy: -183.307 where: short stacking energy: -81.690 Base-Backbone interact. energy: -0.865 local terms energy: -87.805005 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -17.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -216.395459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.395459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.395459 (E_RNA) where: Base-Base interactions energy: -114.296 where: short stacking energy: -67.417 Base-Backbone interact. energy: -0.476 local terms energy: -101.623376 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -15.550 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: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -121.943756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.943756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.943756 (E_RNA) where: Base-Base interactions energy: -47.388 where: short stacking energy: -40.619 Base-Backbone interact. energy: 5.686 local terms energy: -80.241497 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: 1.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -490.226488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.226488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.226488 (E_RNA) where: Base-Base interactions energy: -337.605 where: short stacking energy: -149.674 Base-Backbone interact. energy: -0.400 local terms energy: -152.222395 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -453.591117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.591117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.591117 (E_RNA) where: Base-Base interactions energy: -298.074 where: short stacking energy: -134.532 Base-Backbone interact. energy: -0.131 local terms energy: -155.386338 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -20.589 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: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -458.721473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.721473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.721473 (E_RNA) where: Base-Base interactions energy: -304.740 where: short stacking energy: -142.226 Base-Backbone interact. energy: -0.351 local terms energy: -153.630155 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -24.034 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: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -442.209872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.209872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.209872 (E_RNA) where: Base-Base interactions energy: -292.383 where: short stacking energy: -129.047 Base-Backbone interact. energy: -0.279 local terms energy: -149.547618 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -20.065 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: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -442.276525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.276525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.276525 (E_RNA) where: Base-Base interactions energy: -294.616 where: short stacking energy: -129.235 Base-Backbone interact. energy: -0.191 local terms energy: -147.469399 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -38.875 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: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -395.500915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.500915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.500915 (E_RNA) where: Base-Base interactions energy: -269.709 where: short stacking energy: -117.066 Base-Backbone interact. energy: -0.114 local terms energy: -125.677673 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -32.305 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: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -410.414648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.414648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.414648 (E_RNA) where: Base-Base interactions energy: -296.883 where: short stacking energy: -126.431 Base-Backbone interact. energy: -0.316 local terms energy: -113.215035 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -13.421 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: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -280.813515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.813515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.813515 (E_RNA) where: Base-Base interactions energy: -177.374 where: short stacking energy: -83.005 Base-Backbone interact. energy: -0.048 local terms energy: -103.391973 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -21.716 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: 425 Temperature: 1.300000 Total energy: -139.983354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.983354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.983354 (E_RNA) where: Base-Base interactions energy: -56.317 where: short stacking energy: -52.970 Base-Backbone interact. energy: -0.339 local terms energy: -83.326632 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: 5.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -131.676090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.676090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.676090 (E_RNA) where: Base-Base interactions energy: -45.291 where: short stacking energy: -28.429 Base-Backbone interact. energy: -1.888 local terms energy: -84.497743 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: 0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -478.243057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.243057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.243057 (E_RNA) where: Base-Base interactions energy: -324.259 where: short stacking energy: -141.948 Base-Backbone interact. energy: -0.553 local terms energy: -153.431129 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -44.831 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: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -490.441673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.441673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.441673 (E_RNA) where: Base-Base interactions energy: -334.501 where: short stacking energy: -145.010 Base-Backbone interact. energy: -0.149 local terms energy: -155.791643 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -462.256797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.256797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.256797 (E_RNA) where: Base-Base interactions energy: -308.278 where: short stacking energy: -146.506 Base-Backbone interact. energy: -0.529 local terms energy: -153.450197 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -16.492 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: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -438.457369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.457369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.457369 (E_RNA) where: Base-Base interactions energy: -294.014 where: short stacking energy: -136.601 Base-Backbone interact. energy: -0.785 local terms energy: -143.657810 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -39.136 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: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -438.831232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.831232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.831232 (E_RNA) where: Base-Base interactions energy: -306.119 where: short stacking energy: -133.490 Base-Backbone interact. energy: -0.098 local terms energy: -132.613957 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -390.435340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.435340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.435340 (E_RNA) where: Base-Base interactions energy: -258.325 where: short stacking energy: -120.262 Base-Backbone interact. energy: -1.278 local terms energy: -130.832095 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -32.503 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: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -396.417092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.417092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.417092 (E_RNA) where: Base-Base interactions energy: -268.838 where: short stacking energy: -120.364 Base-Backbone interact. energy: -0.035 local terms energy: -127.543886 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -290.988114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.988114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.988114 (E_RNA) where: Base-Base interactions energy: -183.805 where: short stacking energy: -70.718 Base-Backbone interact. energy: -1.121 local terms energy: -106.062629 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -127.354912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.354912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.354912 (E_RNA) where: Base-Base interactions energy: -47.299 where: short stacking energy: -29.264 Base-Backbone interact. energy: -0.300 local terms energy: -79.756374 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: 9.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -133.188093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.188093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.188093 (E_RNA) where: Base-Base interactions energy: -61.463 where: short stacking energy: -38.144 Base-Backbone interact. energy: 0.540 local terms energy: -72.265573 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: 8.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -475.662736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.662736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.662736 (E_RNA) where: Base-Base interactions energy: -321.512 where: short stacking energy: -146.972 Base-Backbone interact. energy: -0.864 local terms energy: -153.287411 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -23.157 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: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -477.501045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.501045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.501045 (E_RNA) where: Base-Base interactions energy: -327.742 where: short stacking energy: -129.078 Base-Backbone interact. energy: -0.102 local terms energy: -149.657313 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -459.198769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.198769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.198769 (E_RNA) where: Base-Base interactions energy: -309.944 where: short stacking energy: -137.819 Base-Backbone interact. energy: -0.006 local terms energy: -149.248458 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -39.547 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: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -452.096878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.096878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.096878 (E_RNA) where: Base-Base interactions energy: -307.350 where: short stacking energy: -139.961 Base-Backbone interact. energy: -0.422 local terms energy: -144.324997 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -23.119 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: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -429.116896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.116896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.116896 (E_RNA) where: Base-Base interactions energy: -288.044 where: short stacking energy: -125.160 Base-Backbone interact. energy: -0.641 local terms energy: -140.431869 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -388.283459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.283459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.283459 (E_RNA) where: Base-Base interactions energy: -273.069 where: short stacking energy: -116.585 Base-Backbone interact. energy: -0.607 local terms energy: -114.606961 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -390.584469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.584469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.584469 (E_RNA) where: Base-Base interactions energy: -258.147 where: short stacking energy: -115.090 Base-Backbone interact. energy: 0.415 local terms energy: -132.851818 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -298.358045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.358045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.358045 (E_RNA) where: Base-Base interactions energy: -196.847 where: short stacking energy: -102.632 Base-Backbone interact. energy: -0.999 local terms energy: -100.512605 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -22.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -140.184535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.184535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.184535 (E_RNA) where: Base-Base interactions energy: -66.895 where: short stacking energy: -41.357 Base-Backbone interact. energy: 0.643 local terms energy: -73.932473 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: 1.237 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: 427 Temperature: 1.350000 Total energy: -128.833139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.833139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.833139 (E_RNA) where: Base-Base interactions energy: -49.037 where: short stacking energy: -36.528 Base-Backbone interact. energy: -0.158 local terms energy: -79.638041 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: 5.530 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: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -483.421828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.421828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.421828 (E_RNA) where: Base-Base interactions energy: -332.012 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.009 local terms energy: -151.400628 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -41.252 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: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -466.199579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.199579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.199579 (E_RNA) where: Base-Base interactions energy: -309.163 where: short stacking energy: -135.036 Base-Backbone interact. energy: -0.469 local terms energy: -156.567095 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -456.372723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.372723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.372723 (E_RNA) where: Base-Base interactions energy: -313.155 where: short stacking energy: -150.435 Base-Backbone interact. energy: -1.261 local terms energy: -141.956110 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -23.819 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: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -443.842735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.842735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.842735 (E_RNA) where: Base-Base interactions energy: -300.464 where: short stacking energy: -137.623 Base-Backbone interact. energy: 0.000 local terms energy: -143.378850 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -420.862211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.862211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.862211 (E_RNA) where: Base-Base interactions energy: -285.977 where: short stacking energy: -124.612 Base-Backbone interact. energy: -0.004 local terms energy: -134.881013 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -423.831179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.831179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.831179 (E_RNA) where: Base-Base interactions energy: -293.340 where: short stacking energy: -130.635 Base-Backbone interact. energy: 2.869 local terms energy: -133.360295 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -397.618898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.618898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.618898 (E_RNA) where: Base-Base interactions energy: -277.576 where: short stacking energy: -115.459 Base-Backbone interact. energy: -0.781 local terms energy: -119.261627 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -29.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -278.200730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.200730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.200730 (E_RNA) where: Base-Base interactions energy: -176.520 where: short stacking energy: -69.903 Base-Backbone interact. energy: 1.137 local terms energy: -102.818010 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -19.944 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: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -136.307068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.307068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.307068 (E_RNA) where: Base-Base interactions energy: -50.383 where: short stacking energy: -40.095 Base-Backbone interact. energy: -0.627 local terms energy: -85.296868 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -3.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -131.075237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.075237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.075237 (E_RNA) where: Base-Base interactions energy: -43.134 where: short stacking energy: -40.449 Base-Backbone interact. energy: -0.176 local terms energy: -87.765822 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: 0.004 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: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -494.367510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.367510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.367510 (E_RNA) where: Base-Base interactions energy: -339.408 where: short stacking energy: -147.204 Base-Backbone interact. energy: -0.296 local terms energy: -154.662905 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -470.526008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.526008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.526008 (E_RNA) where: Base-Base interactions energy: -323.257 where: short stacking energy: -143.503 Base-Backbone interact. energy: -0.099 local terms energy: -147.169768 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -36.440 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: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -462.146750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.146750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.146750 (E_RNA) where: Base-Base interactions energy: -312.387 where: short stacking energy: -140.373 Base-Backbone interact. energy: -0.642 local terms energy: -149.116823 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -44.712 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: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -433.009230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.009230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.009230 (E_RNA) where: Base-Base interactions energy: -293.881 where: short stacking energy: -129.972 Base-Backbone interact. energy: -0.012 local terms energy: -139.116327 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -437.826354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.826354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.826354 (E_RNA) where: Base-Base interactions energy: -286.995 where: short stacking energy: -135.280 Base-Backbone interact. energy: 0.631 local terms energy: -151.462916 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -43.789 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: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -429.749307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.749307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.749307 (E_RNA) where: Base-Base interactions energy: -283.772 where: short stacking energy: -121.382 Base-Backbone interact. energy: -0.139 local terms energy: -145.838391 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -411.814579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.814579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.814579 (E_RNA) where: Base-Base interactions energy: -279.605 where: short stacking energy: -117.318 Base-Backbone interact. energy: -0.749 local terms energy: -131.460178 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -32.275 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: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -291.595085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.595085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.595085 (E_RNA) where: Base-Base interactions energy: -183.180 where: short stacking energy: -83.940 Base-Backbone interact. energy: -0.540 local terms energy: -107.874563 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -15.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -151.912569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.912569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.912569 (E_RNA) where: Base-Base interactions energy: -58.030 where: short stacking energy: -55.754 Base-Backbone interact. energy: 1.102 local terms energy: -94.983784 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -7.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -129.782313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.782313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.782313 (E_RNA) where: Base-Base interactions energy: -47.035 where: short stacking energy: -49.153 Base-Backbone interact. energy: -0.250 local terms energy: -82.497213 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: 2.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -490.161789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.161789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.161789 (E_RNA) where: Base-Base interactions energy: -337.307 where: short stacking energy: -138.920 Base-Backbone interact. energy: -0.733 local terms energy: -152.122144 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -462.792449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.792449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.792449 (E_RNA) where: Base-Base interactions energy: -316.537 where: short stacking energy: -142.409 Base-Backbone interact. energy: -0.071 local terms energy: -146.184264 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -39.457 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: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -428.907638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.907638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.907638 (E_RNA) where: Base-Base interactions energy: -293.503 where: short stacking energy: -130.691 Base-Backbone interact. energy: -0.677 local terms energy: -134.727960 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -35.480 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: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -445.984439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.984439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.984439 (E_RNA) where: Base-Base interactions energy: -303.991 where: short stacking energy: -131.635 Base-Backbone interact. energy: -0.645 local terms energy: -141.349044 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -17.801 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: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -429.994294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.994294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.994294 (E_RNA) where: Base-Base interactions energy: -298.592 where: short stacking energy: -124.117 Base-Backbone interact. energy: -0.788 local terms energy: -130.615012 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -438.663141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.663141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.663141 (E_RNA) where: Base-Base interactions energy: -291.449 where: short stacking energy: -125.271 Base-Backbone interact. energy: -0.244 local terms energy: -146.969645 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -418.475440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.475440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.475440 (E_RNA) where: Base-Base interactions energy: -285.229 where: short stacking energy: -129.868 Base-Backbone interact. energy: -0.386 local terms energy: -132.859910 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -269.029711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.029711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.029711 (E_RNA) where: Base-Base interactions energy: -176.034 where: short stacking energy: -80.932 Base-Backbone interact. energy: -0.665 local terms energy: -92.331000 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -19.972 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: 430 Temperature: 1.300000 Total energy: -144.605015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.605015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.605015 (E_RNA) where: Base-Base interactions energy: -45.954 where: short stacking energy: -41.878 Base-Backbone interact. energy: -0.583 local terms energy: -98.068124 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -2.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -131.312511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.312511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.312511 (E_RNA) where: Base-Base interactions energy: -50.764 where: short stacking energy: -35.702 Base-Backbone interact. energy: -0.994 local terms energy: -79.555392 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -3.018 tors. eta vs tors. theta energy: -2.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -491.827672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.827672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.827672 (E_RNA) where: Base-Base interactions energy: -335.115 where: short stacking energy: -142.653 Base-Backbone interact. energy: 0.149 local terms energy: -156.861784 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -43.398 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: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -468.031396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.031396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.031396 (E_RNA) where: Base-Base interactions energy: -308.335 where: short stacking energy: -141.900 Base-Backbone interact. energy: -0.035 local terms energy: -159.661111 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -451.712152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.712152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.712152 (E_RNA) where: Base-Base interactions energy: -300.433 where: short stacking energy: -130.576 Base-Backbone interact. energy: -0.709 local terms energy: -150.569972 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -444.999002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.999002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.999002 (E_RNA) where: Base-Base interactions energy: -303.626 where: short stacking energy: -139.796 Base-Backbone interact. energy: 0.001 local terms energy: -141.373305 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -45.849 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: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -448.838600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.838600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.838600 (E_RNA) where: Base-Base interactions energy: -297.179 where: short stacking energy: -143.226 Base-Backbone interact. energy: -0.018 local terms energy: -151.641367 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -424.141662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.141662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.141662 (E_RNA) where: Base-Base interactions energy: -277.322 where: short stacking energy: -124.510 Base-Backbone interact. energy: -0.230 local terms energy: -146.589407 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -45.334 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: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -398.016827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.016827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.016827 (E_RNA) where: Base-Base interactions energy: -269.235 where: short stacking energy: -118.018 Base-Backbone interact. energy: -0.061 local terms energy: -128.721758 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -36.645 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: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -306.598739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.598739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.598739 (E_RNA) where: Base-Base interactions energy: -185.787 where: short stacking energy: -93.522 Base-Backbone interact. energy: 1.705 local terms energy: -122.516831 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -132.482886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.482886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.482886 (E_RNA) where: Base-Base interactions energy: -46.325 where: short stacking energy: -41.491 Base-Backbone interact. energy: 0.148 local terms energy: -86.306531 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -135.503621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.503621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.503621 (E_RNA) where: Base-Base interactions energy: -55.780 where: short stacking energy: -46.102 Base-Backbone interact. energy: -1.331 local terms energy: -78.392683 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: 1.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -497.486166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.486166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.486166 (E_RNA) where: Base-Base interactions energy: -335.492 where: short stacking energy: -143.859 Base-Backbone interact. energy: -1.349 local terms energy: -160.646115 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -459.034761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.034761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.034761 (E_RNA) where: Base-Base interactions energy: -308.426 where: short stacking energy: -137.241 Base-Backbone interact. energy: -0.200 local terms energy: -150.408945 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -21.673 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: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -461.259247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.259247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.259247 (E_RNA) where: Base-Base interactions energy: -303.524 where: short stacking energy: -145.472 Base-Backbone interact. energy: -0.712 local terms energy: -157.023909 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -453.509260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.509260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.509260 (E_RNA) where: Base-Base interactions energy: -307.915 where: short stacking energy: -128.088 Base-Backbone interact. energy: -0.551 local terms energy: -145.043168 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -22.857 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: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -421.932764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.932764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.932764 (E_RNA) where: Base-Base interactions energy: -293.223 where: short stacking energy: -127.619 Base-Backbone interact. energy: 0.363 local terms energy: -129.073253 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -429.720185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.720185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.720185 (E_RNA) where: Base-Base interactions energy: -280.131 where: short stacking energy: -129.152 Base-Backbone interact. energy: -0.212 local terms energy: -149.377313 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -20.002 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: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -414.485372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.485372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.485372 (E_RNA) where: Base-Base interactions energy: -279.236 where: short stacking energy: -125.551 Base-Backbone interact. energy: 0.790 local terms energy: -136.040262 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -256.132947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.132947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.132947 (E_RNA) where: Base-Base interactions energy: -154.040 where: short stacking energy: -71.091 Base-Backbone interact. energy: -0.320 local terms energy: -101.772793 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -14.206 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: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -137.021880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.021880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.021880 (E_RNA) where: Base-Base interactions energy: -58.567 where: short stacking energy: -45.866 Base-Backbone interact. energy: -0.290 local terms energy: -78.164706 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -0.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -141.655068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.655068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.655068 (E_RNA) where: Base-Base interactions energy: -49.324 where: short stacking energy: -42.065 Base-Backbone interact. energy: -0.058 local terms energy: -92.272874 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -7.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -483.554930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.554930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.554930 (E_RNA) where: Base-Base interactions energy: -336.139 where: short stacking energy: -137.279 Base-Backbone interact. energy: -0.246 local terms energy: -147.170491 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -25.893 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: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -464.781794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.781794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.781794 (E_RNA) where: Base-Base interactions energy: -313.273 where: short stacking energy: -142.225 Base-Backbone interact. energy: 0.041 local terms energy: -151.549959 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -43.350 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: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -448.742081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.742081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.742081 (E_RNA) where: Base-Base interactions energy: -306.713 where: short stacking energy: -138.656 Base-Backbone interact. energy: 0.186 local terms energy: -142.214771 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -458.869622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.869622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.869622 (E_RNA) where: Base-Base interactions energy: -311.692 where: short stacking energy: -134.209 Base-Backbone interact. energy: -1.695 local terms energy: -145.483357 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -41.152 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: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -434.523867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.523867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.523867 (E_RNA) where: Base-Base interactions energy: -291.943 where: short stacking energy: -139.560 Base-Backbone interact. energy: -0.169 local terms energy: -142.411690 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -22.632 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: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -429.190963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.190963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.190963 (E_RNA) where: Base-Base interactions energy: -294.840 where: short stacking energy: -133.979 Base-Backbone interact. energy: -0.132 local terms energy: -134.219029 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -402.423797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.423797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.423797 (E_RNA) where: Base-Base interactions energy: -264.738 where: short stacking energy: -117.486 Base-Backbone interact. energy: -0.046 local terms energy: -137.640537 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -38.200 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: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -290.478142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.478142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.478142 (E_RNA) where: Base-Base interactions energy: -192.849 where: short stacking energy: -71.352 Base-Backbone interact. energy: -0.383 local terms energy: -97.245719 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -10.911 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -19.418 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: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -140.248463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.248463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.248463 (E_RNA) where: Base-Base interactions energy: -49.822 where: short stacking energy: -45.152 Base-Backbone interact. energy: -0.370 local terms energy: -90.056915 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: 1.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -138.477767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.477767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.477767 (E_RNA) where: Base-Base interactions energy: -48.324 where: short stacking energy: -38.986 Base-Backbone interact. energy: -0.433 local terms energy: -89.721040 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -6.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -487.259837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.259837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.259837 (E_RNA) where: Base-Base interactions energy: -330.642 where: short stacking energy: -143.728 Base-Backbone interact. energy: -0.496 local terms energy: -156.121845 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -474.823118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.823118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.823118 (E_RNA) where: Base-Base interactions energy: -318.671 where: short stacking energy: -150.082 Base-Backbone interact. energy: -0.004 local terms energy: -156.148139 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -46.866 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: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -449.558525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.558525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.558525 (E_RNA) where: Base-Base interactions energy: -291.811 where: short stacking energy: -126.005 Base-Backbone interact. energy: -0.642 local terms energy: -157.105498 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -445.724764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.724764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.724764 (E_RNA) where: Base-Base interactions energy: -303.189 where: short stacking energy: -143.803 Base-Backbone interact. energy: -0.004 local terms energy: -142.531592 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -44.465 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: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -439.217282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.217282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.217282 (E_RNA) where: Base-Base interactions energy: -301.234 where: short stacking energy: -138.196 Base-Backbone interact. energy: -0.593 local terms energy: -137.390082 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -416.583410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.583410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.583410 (E_RNA) where: Base-Base interactions energy: -290.711 where: short stacking energy: -122.433 Base-Backbone interact. energy: 0.673 local terms energy: -126.545549 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -13.453 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -34.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -397.965167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.965167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.965167 (E_RNA) where: Base-Base interactions energy: -265.200 where: short stacking energy: -115.145 Base-Backbone interact. energy: -0.175 local terms energy: -132.590049 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -329.915628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.915628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.915628 (E_RNA) where: Base-Base interactions energy: -227.278 where: short stacking energy: -88.487 Base-Backbone interact. energy: -0.876 local terms energy: -101.762257 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -137.557842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.557842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.557842 (E_RNA) where: Base-Base interactions energy: -49.572 where: short stacking energy: -46.357 Base-Backbone interact. energy: -0.310 local terms energy: -87.676401 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -3.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -134.145609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.145609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.145609 (E_RNA) where: Base-Base interactions energy: -62.280 where: short stacking energy: -46.522 Base-Backbone interact. energy: -0.290 local terms energy: -71.574937 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -10.332 flat angles P-C4'-P energy: -4.469 tors. eta vs tors. theta energy: -5.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -495.505585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.505585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.505585 (E_RNA) where: Base-Base interactions energy: -337.749 where: short stacking energy: -146.719 Base-Backbone interact. energy: -0.315 local terms energy: -157.441082 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -23.733 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: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -462.991658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.991658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.991658 (E_RNA) where: Base-Base interactions energy: -313.963 where: short stacking energy: -144.372 Base-Backbone interact. energy: -0.165 local terms energy: -148.863466 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -22.300 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: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -446.996938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.996938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.996938 (E_RNA) where: Base-Base interactions energy: -294.641 where: short stacking energy: -120.481 Base-Backbone interact. energy: -0.267 local terms energy: -152.088961 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -447.956648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.956648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.956648 (E_RNA) where: Base-Base interactions energy: -294.198 where: short stacking energy: -130.097 Base-Backbone interact. energy: -0.057 local terms energy: -153.701898 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -442.485278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.485278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.485278 (E_RNA) where: Base-Base interactions energy: -300.150 where: short stacking energy: -139.180 Base-Backbone interact. energy: 0.701 local terms energy: -143.036382 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -35.541 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: 435 Temperature: 1.150000 Total energy: -433.970070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.970070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.970070 (E_RNA) where: Base-Base interactions energy: -288.034 where: short stacking energy: -127.433 Base-Backbone interact. energy: -0.065 local terms energy: -145.870947 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -387.380294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.380294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.380294 (E_RNA) where: Base-Base interactions energy: -260.472 where: short stacking energy: -120.571 Base-Backbone interact. energy: -0.061 local terms energy: -126.847624 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -285.206815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.206815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.206815 (E_RNA) where: Base-Base interactions energy: -172.611 where: short stacking energy: -77.496 Base-Backbone interact. energy: -0.182 local terms energy: -112.413618 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -18.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -150.624410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.624410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.624410 (E_RNA) where: Base-Base interactions energy: -61.039 where: short stacking energy: -54.312 Base-Backbone interact. energy: -0.669 local terms energy: -88.916099 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -7.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -136.386891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.386891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.386891 (E_RNA) where: Base-Base interactions energy: -57.581 where: short stacking energy: -54.267 Base-Backbone interact. energy: 0.758 local terms energy: -79.563916 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: 1.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -498.326257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.326257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.326257 (E_RNA) where: Base-Base interactions energy: -341.252 where: short stacking energy: -148.307 Base-Backbone interact. energy: -0.167 local terms energy: -156.906724 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -45.437 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: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -476.613935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.613935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.613935 (E_RNA) where: Base-Base interactions energy: -332.079 where: short stacking energy: -150.690 Base-Backbone interact. energy: -0.089 local terms energy: -144.445108 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -45.551 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: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -455.876138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.876138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.876138 (E_RNA) where: Base-Base interactions energy: -310.008 where: short stacking energy: -145.180 Base-Backbone interact. energy: -0.021 local terms energy: -145.847343 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -24.079 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: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -446.385789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.385789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.385789 (E_RNA) where: Base-Base interactions energy: -295.525 where: short stacking energy: -133.253 Base-Backbone interact. energy: 0.635 local terms energy: -151.496169 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -44.569 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: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -432.898242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.898242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.898242 (E_RNA) where: Base-Base interactions energy: -287.049 where: short stacking energy: -126.946 Base-Backbone interact. energy: -0.620 local terms energy: -145.228977 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -435.824138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.824138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.824138 (E_RNA) where: Base-Base interactions energy: -295.597 where: short stacking energy: -127.810 Base-Backbone interact. energy: -0.738 local terms energy: -139.490098 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -401.211031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.211031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.211031 (E_RNA) where: Base-Base interactions energy: -263.387 where: short stacking energy: -113.127 Base-Backbone interact. energy: -0.296 local terms energy: -137.528614 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -39.409 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: 436 Temperature: 1.250000 Total energy: -316.121170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.121170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.121170 (E_RNA) where: Base-Base interactions energy: -203.475 where: short stacking energy: -93.371 Base-Backbone interact. energy: 0.476 local terms energy: -113.122733 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -21.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -149.514106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.514106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.514106 (E_RNA) where: Base-Base interactions energy: -57.078 where: short stacking energy: -41.642 Base-Backbone interact. energy: -0.323 local terms energy: -92.113413 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -14.308 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: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -131.359748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.359748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.359748 (E_RNA) where: Base-Base interactions energy: -44.712 where: short stacking energy: -43.872 Base-Backbone interact. energy: -0.116 local terms energy: -86.531847 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -3.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -494.692705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.692705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.692705 (E_RNA) where: Base-Base interactions energy: -338.068 where: short stacking energy: -147.415 Base-Backbone interact. energy: -0.509 local terms energy: -156.115338 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -464.330364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.330364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.330364 (E_RNA) where: Base-Base interactions energy: -320.790 where: short stacking energy: -152.682 Base-Backbone interact. energy: -0.021 local terms energy: -143.519409 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -466.769546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.769546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.769546 (E_RNA) where: Base-Base interactions energy: -318.893 where: short stacking energy: -153.137 Base-Backbone interact. energy: -0.178 local terms energy: -147.698043 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -448.882528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.882528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.882528 (E_RNA) where: Base-Base interactions energy: -291.651 where: short stacking energy: -141.180 Base-Backbone interact. energy: -0.065 local terms energy: -157.166849 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -456.727758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.727758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.727758 (E_RNA) where: Base-Base interactions energy: -309.518 where: short stacking energy: -152.628 Base-Backbone interact. energy: -0.284 local terms energy: -146.925850 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -435.285228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.285228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.285228 (E_RNA) where: Base-Base interactions energy: -296.652 where: short stacking energy: -129.668 Base-Backbone interact. energy: -0.135 local terms energy: -138.498627 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -399.675725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.675725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.675725 (E_RNA) where: Base-Base interactions energy: -269.342 where: short stacking energy: -115.336 Base-Backbone interact. energy: -0.626 local terms energy: -129.707946 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -34.233 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: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -328.558727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.558727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.558727 (E_RNA) where: Base-Base interactions energy: -211.711 where: short stacking energy: -90.528 Base-Backbone interact. energy: 0.441 local terms energy: -117.288560 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -211.594453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.594453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.594453 (E_RNA) where: Base-Base interactions energy: -128.681 where: short stacking energy: -73.283 Base-Backbone interact. energy: 2.422 local terms energy: -85.335165 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -14.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -127.459918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.459918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.459918 (E_RNA) where: Base-Base interactions energy: -42.027 where: short stacking energy: -42.027 Base-Backbone interact. energy: 0.039 local terms energy: -85.472621 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: 1.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -485.835298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.835298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.835298 (E_RNA) where: Base-Base interactions energy: -322.961 where: short stacking energy: -142.498 Base-Backbone interact. energy: -0.668 local terms energy: -162.206005 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -488.718734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.718734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.718734 (E_RNA) where: Base-Base interactions energy: -328.859 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.160 local terms energy: -159.699803 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -45.772 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: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -457.109553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.109553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.109553 (E_RNA) where: Base-Base interactions energy: -314.063 where: short stacking energy: -147.915 Base-Backbone interact. energy: -0.139 local terms energy: -142.907301 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -23.729 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: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -444.138020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.138020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.138020 (E_RNA) where: Base-Base interactions energy: -291.406 where: short stacking energy: -132.851 Base-Backbone interact. energy: -1.022 local terms energy: -151.710391 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -423.566454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.566454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.566454 (E_RNA) where: Base-Base interactions energy: -290.868 where: short stacking energy: -129.007 Base-Backbone interact. energy: -0.181 local terms energy: -132.517696 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -429.484919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.484919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.484919 (E_RNA) where: Base-Base interactions energy: -303.890 where: short stacking energy: -133.456 Base-Backbone interact. energy: 1.799 local terms energy: -127.393956 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -388.441575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.441575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.441575 (E_RNA) where: Base-Base interactions energy: -265.345 where: short stacking energy: -112.956 Base-Backbone interact. energy: -1.135 local terms energy: -121.961024 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -316.356609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.356609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.356609 (E_RNA) where: Base-Base interactions energy: -215.820 where: short stacking energy: -94.838 Base-Backbone interact. energy: 0.098 local terms energy: -100.634813 where: bonds (distance) C4'-P energy: -10.255 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -27.779 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: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -218.506821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.506821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.506821 (E_RNA) where: Base-Base interactions energy: -116.420 where: short stacking energy: -67.891 Base-Backbone interact. energy: -0.088 local terms energy: -101.998847 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -13.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -125.219058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.219058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.219058 (E_RNA) where: Base-Base interactions energy: -46.806 where: short stacking energy: -41.151 Base-Backbone interact. energy: 1.422 local terms energy: -79.835093 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: 7.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -487.547862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.547862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.547862 (E_RNA) where: Base-Base interactions energy: -336.063 where: short stacking energy: -142.771 Base-Backbone interact. energy: -0.169 local terms energy: -151.315746 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -22.585 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: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -473.540410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.540410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.540410 (E_RNA) where: Base-Base interactions energy: -314.022 where: short stacking energy: -143.226 Base-Backbone interact. energy: -0.198 local terms energy: -159.319943 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -441.399915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.399915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.399915 (E_RNA) where: Base-Base interactions energy: -304.510 where: short stacking energy: -137.203 Base-Backbone interact. energy: -0.881 local terms energy: -136.008662 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -453.010309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.010309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.010309 (E_RNA) where: Base-Base interactions energy: -305.368 where: short stacking energy: -145.112 Base-Backbone interact. energy: -0.104 local terms energy: -147.538490 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -41.554 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: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -427.736951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.736951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.736951 (E_RNA) where: Base-Base interactions energy: -299.859 where: short stacking energy: -116.990 Base-Backbone interact. energy: -0.180 local terms energy: -127.697784 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -424.942835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.942835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.942835 (E_RNA) where: Base-Base interactions energy: -291.573 where: short stacking energy: -132.911 Base-Backbone interact. energy: -0.609 local terms energy: -132.761098 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -34.738 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: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -372.627568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.627568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.627568 (E_RNA) where: Base-Base interactions energy: -252.678 where: short stacking energy: -110.592 Base-Backbone interact. energy: -0.230 local terms energy: -119.719698 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -28.268 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: 439 Temperature: 1.250000 Total energy: -322.698285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.698285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.698285 (E_RNA) where: Base-Base interactions energy: -194.710 where: short stacking energy: -101.240 Base-Backbone interact. energy: -0.148 local terms energy: -127.840246 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -202.226226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.226226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.226226 (E_RNA) where: Base-Base interactions energy: -104.093 where: short stacking energy: -59.970 Base-Backbone interact. energy: -0.322 local terms energy: -97.811254 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -14.673 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: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -154.012461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.012461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.012461 (E_RNA) where: Base-Base interactions energy: -53.027 where: short stacking energy: -52.392 Base-Backbone interact. energy: -0.053 local terms energy: -100.932484 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -10.525 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: 440 Temperature: 0.900000 Total energy: -480.643792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.643792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.643792 (E_RNA) where: Base-Base interactions energy: -325.121 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.277 local terms energy: -155.245137 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -47.231 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: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -480.667832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.667832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.667832 (E_RNA) where: Base-Base interactions energy: -331.739 where: short stacking energy: -136.770 Base-Backbone interact. energy: -0.191 local terms energy: -148.738185 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -25.390 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: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -435.674100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.674100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.674100 (E_RNA) where: Base-Base interactions energy: -281.530 where: short stacking energy: -118.364 Base-Backbone interact. energy: -0.290 local terms energy: -153.854116 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -448.255264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.255264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.255264 (E_RNA) where: Base-Base interactions energy: -299.102 where: short stacking energy: -136.280 Base-Backbone interact. energy: -0.138 local terms energy: -149.014859 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -22.948 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: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -441.418636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.418636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.418636 (E_RNA) where: Base-Base interactions energy: -303.511 where: short stacking energy: -129.528 Base-Backbone interact. energy: 1.987 local terms energy: -139.894930 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -39.943 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: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -416.898299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.898299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.898299 (E_RNA) where: Base-Base interactions energy: -277.248 where: short stacking energy: -110.659 Base-Backbone interact. energy: -1.293 local terms energy: -138.357539 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -401.213859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.213859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.213859 (E_RNA) where: Base-Base interactions energy: -266.089 where: short stacking energy: -122.142 Base-Backbone interact. energy: -0.824 local terms energy: -134.300302 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -318.117780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.117780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.117780 (E_RNA) where: Base-Base interactions energy: -211.802 where: short stacking energy: -87.688 Base-Backbone interact. energy: 3.020 local terms energy: -109.336200 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -17.417 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: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -200.288485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.288485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.288485 (E_RNA) where: Base-Base interactions energy: -108.277 where: short stacking energy: -63.341 Base-Backbone interact. energy: -0.698 local terms energy: -91.313723 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -5.485 tors. eta vs tors. theta energy: -10.540 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: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -130.518602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.518602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.518602 (E_RNA) where: Base-Base interactions energy: -53.527 where: short stacking energy: -44.552 Base-Backbone interact. energy: -2.558 local terms energy: -74.434288 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -13.034 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: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -486.875589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.875589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.875589 (E_RNA) where: Base-Base interactions energy: -325.737 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.036 local terms energy: -161.102309 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -484.808247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.808247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.808247 (E_RNA) where: Base-Base interactions energy: -335.268 where: short stacking energy: -142.465 Base-Backbone interact. energy: -0.492 local terms energy: -149.047950 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -457.269941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.269941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.269941 (E_RNA) where: Base-Base interactions energy: -307.432 where: short stacking energy: -147.579 Base-Backbone interact. energy: -0.281 local terms energy: -149.557628 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -446.732428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.732428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.732428 (E_RNA) where: Base-Base interactions energy: -303.787 where: short stacking energy: -137.938 Base-Backbone interact. energy: -0.258 local terms energy: -142.688018 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -435.908752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.908752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.908752 (E_RNA) where: Base-Base interactions energy: -301.046 where: short stacking energy: -132.295 Base-Backbone interact. energy: -0.064 local terms energy: -134.798915 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -428.333175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.333175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.333175 (E_RNA) where: Base-Base interactions energy: -282.076 where: short stacking energy: -125.424 Base-Backbone interact. energy: -0.244 local terms energy: -146.013146 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -424.514020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.514020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.514020 (E_RNA) where: Base-Base interactions energy: -286.577 where: short stacking energy: -124.402 Base-Backbone interact. energy: -0.629 local terms energy: -137.307781 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -40.301 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: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -262.907776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.907776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.907776 (E_RNA) where: Base-Base interactions energy: -146.758 where: short stacking energy: -74.503 Base-Backbone interact. energy: -0.474 local terms energy: -115.675115 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -12.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -256.260995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.260995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.260995 (E_RNA) where: Base-Base interactions energy: -154.633 where: short stacking energy: -70.651 Base-Backbone interact. energy: -0.146 local terms energy: -101.481620 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -11.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -124.302496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.302496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.302496 (E_RNA) where: Base-Base interactions energy: -42.400 where: short stacking energy: -36.383 Base-Backbone interact. energy: -0.269 local terms energy: -81.633238 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -3.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -487.900853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.900853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.900853 (E_RNA) where: Base-Base interactions energy: -337.094 where: short stacking energy: -144.417 Base-Backbone interact. energy: -1.055 local terms energy: -149.752019 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -478.208809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.208809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.208809 (E_RNA) where: Base-Base interactions energy: -325.838 where: short stacking energy: -146.037 Base-Backbone interact. energy: -0.676 local terms energy: -151.695409 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -447.625501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.625501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.625501 (E_RNA) where: Base-Base interactions energy: -311.568 where: short stacking energy: -142.336 Base-Backbone interact. energy: -0.116 local terms energy: -135.941960 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -22.403 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: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -444.643318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.643318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.643318 (E_RNA) where: Base-Base interactions energy: -290.512 where: short stacking energy: -134.089 Base-Backbone interact. energy: -0.128 local terms energy: -154.002739 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -427.287727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.287727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.287727 (E_RNA) where: Base-Base interactions energy: -295.082 where: short stacking energy: -129.520 Base-Backbone interact. energy: 0.089 local terms energy: -132.295125 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -36.758 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: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -417.672917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.672917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.672917 (E_RNA) where: Base-Base interactions energy: -277.675 where: short stacking energy: -129.676 Base-Backbone interact. energy: -0.116 local terms energy: -139.881905 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -21.217 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: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -393.472890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.472890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.472890 (E_RNA) where: Base-Base interactions energy: -261.062 where: short stacking energy: -116.296 Base-Backbone interact. energy: -0.297 local terms energy: -132.114149 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -225.498839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.498839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.498839 (E_RNA) where: Base-Base interactions energy: -125.379 where: short stacking energy: -66.826 Base-Backbone interact. energy: 1.078 local terms energy: -101.197689 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -4.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -138.386449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.386449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.386449 (E_RNA) where: Base-Base interactions energy: -52.239 where: short stacking energy: -40.483 Base-Backbone interact. energy: -1.124 local terms energy: -85.023670 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -4.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -232.796363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.796363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.796363 (E_RNA) where: Base-Base interactions energy: -122.881 where: short stacking energy: -51.242 Base-Backbone interact. energy: -0.151 local terms energy: -109.764808 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -8.520 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: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -493.952562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.952562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.952562 (E_RNA) where: Base-Base interactions energy: -341.652 where: short stacking energy: -151.003 Base-Backbone interact. energy: -0.415 local terms energy: -151.884991 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -472.917879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.917879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.917879 (E_RNA) where: Base-Base interactions energy: -316.246 where: short stacking energy: -150.447 Base-Backbone interact. energy: -0.091 local terms energy: -156.580217 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -461.470298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.470298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.470298 (E_RNA) where: Base-Base interactions energy: -310.198 where: short stacking energy: -139.067 Base-Backbone interact. energy: -0.256 local terms energy: -151.016546 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -448.428530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.428530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.428530 (E_RNA) where: Base-Base interactions energy: -297.682 where: short stacking energy: -131.827 Base-Backbone interact. energy: -0.247 local terms energy: -150.499709 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -25.041 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: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -436.098862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.098862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.098862 (E_RNA) where: Base-Base interactions energy: -293.438 where: short stacking energy: -142.760 Base-Backbone interact. energy: -0.603 local terms energy: -142.058719 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -40.287 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: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -418.012940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.012940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.012940 (E_RNA) where: Base-Base interactions energy: -271.476 where: short stacking energy: -107.257 Base-Backbone interact. energy: -0.682 local terms energy: -145.854769 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -375.089302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.089302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.089302 (E_RNA) where: Base-Base interactions energy: -238.674 where: short stacking energy: -112.986 Base-Backbone interact. energy: 0.029 local terms energy: -136.443513 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -218.419409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.419409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.419409 (E_RNA) where: Base-Base interactions energy: -117.802 where: short stacking energy: -59.338 Base-Backbone interact. energy: -0.701 local terms energy: -99.916633 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -9.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -138.386169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.386169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.386169 (E_RNA) where: Base-Base interactions energy: -36.856 where: short stacking energy: -35.611 Base-Backbone interact. energy: -1.232 local terms energy: -100.298432 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -2.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -194.006691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.006691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.006691 (E_RNA) where: Base-Base interactions energy: -118.210 where: short stacking energy: -52.205 Base-Backbone interact. energy: 0.231 local terms energy: -76.028242 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -7.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -489.000555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.000555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.000555 (E_RNA) where: Base-Base interactions energy: -333.974 where: short stacking energy: -146.729 Base-Backbone interact. energy: -1.483 local terms energy: -153.543473 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -21.299 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: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -483.083420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.083420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.083420 (E_RNA) where: Base-Base interactions energy: -325.038 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.397 local terms energy: -157.647940 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -460.049856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.049856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.049856 (E_RNA) where: Base-Base interactions energy: -313.517 where: short stacking energy: -144.266 Base-Backbone interact. energy: -0.507 local terms energy: -146.026265 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -432.708800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.708800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.708800 (E_RNA) where: Base-Base interactions energy: -294.725 where: short stacking energy: -130.614 Base-Backbone interact. energy: -0.318 local terms energy: -137.666025 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -16.209 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: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -429.599475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.599475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.599475 (E_RNA) where: Base-Base interactions energy: -289.893 where: short stacking energy: -126.126 Base-Backbone interact. energy: -0.042 local terms energy: -139.664948 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -39.468 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: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -417.887800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.887800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.887800 (E_RNA) where: Base-Base interactions energy: -287.563 where: short stacking energy: -131.078 Base-Backbone interact. energy: 0.086 local terms energy: -130.410762 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -341.957471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.957471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.957471 (E_RNA) where: Base-Base interactions energy: -225.851 where: short stacking energy: -98.837 Base-Backbone interact. energy: 0.726 local terms energy: -116.833039 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -21.638 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: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -252.755910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.755910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.755910 (E_RNA) where: Base-Base interactions energy: -147.755 where: short stacking energy: -85.316 Base-Backbone interact. energy: -0.215 local terms energy: -104.786012 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -16.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -160.053350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.053350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.053350 (E_RNA) where: Base-Base interactions energy: -71.535 where: short stacking energy: -37.010 Base-Backbone interact. energy: 0.301 local terms energy: -88.818906 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -2.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -138.650625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.650625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.650625 (E_RNA) where: Base-Base interactions energy: -50.363 where: short stacking energy: -36.712 Base-Backbone interact. energy: 2.177 local terms energy: -90.464869 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: 5.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -486.140846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.140846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.140846 (E_RNA) where: Base-Base interactions energy: -337.052 where: short stacking energy: -136.955 Base-Backbone interact. energy: 0.788 local terms energy: -149.877014 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -38.213 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: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -481.021048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.021048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.021048 (E_RNA) where: Base-Base interactions energy: -330.368 where: short stacking energy: -152.054 Base-Backbone interact. energy: -0.068 local terms energy: -150.585126 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -42.453 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: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -463.386081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.386081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.386081 (E_RNA) where: Base-Base interactions energy: -321.258 where: short stacking energy: -142.765 Base-Backbone interact. energy: -0.065 local terms energy: -142.063169 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -21.242 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: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -445.086391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.086391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.086391 (E_RNA) where: Base-Base interactions energy: -294.931 where: short stacking energy: -126.464 Base-Backbone interact. energy: -1.543 local terms energy: -148.612319 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -41.961 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: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -433.615039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.615039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.615039 (E_RNA) where: Base-Base interactions energy: -314.574 where: short stacking energy: -137.572 Base-Backbone interact. energy: -0.053 local terms energy: -118.987940 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -425.957251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.957251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.957251 (E_RNA) where: Base-Base interactions energy: -285.988 where: short stacking energy: -119.820 Base-Backbone interact. energy: -0.708 local terms energy: -139.260856 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -22.223 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: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -319.701889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.701889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.701889 (E_RNA) where: Base-Base interactions energy: -207.803 where: short stacking energy: -98.121 Base-Backbone interact. energy: -0.731 local terms energy: -111.167881 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -23.959 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: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -216.351700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.351700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.351700 (E_RNA) where: Base-Base interactions energy: -109.639 where: short stacking energy: -79.497 Base-Backbone interact. energy: -0.581 local terms energy: -106.131403 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -15.355 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: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -134.121874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.121874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.121874 (E_RNA) where: Base-Base interactions energy: -55.223 where: short stacking energy: -54.234 Base-Backbone interact. energy: 0.690 local terms energy: -79.588310 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: 1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -130.531210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.531210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.531210 (E_RNA) where: Base-Base interactions energy: -49.762 where: short stacking energy: -38.953 Base-Backbone interact. energy: 0.140 local terms energy: -80.908974 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: 2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -476.522745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.522745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.522745 (E_RNA) where: Base-Base interactions energy: -323.228 where: short stacking energy: -151.733 Base-Backbone interact. energy: 0.503 local terms energy: -153.798164 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -475.400448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.400448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.400448 (E_RNA) where: Base-Base interactions energy: -321.210 where: short stacking energy: -140.531 Base-Backbone interact. energy: 2.148 local terms energy: -156.338037 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -462.718669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.718669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.718669 (E_RNA) where: Base-Base interactions energy: -318.505 where: short stacking energy: -149.539 Base-Backbone interact. energy: -0.005 local terms energy: -144.208175 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -19.448 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: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -451.977936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.977936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.977936 (E_RNA) where: Base-Base interactions energy: -301.654 where: short stacking energy: -134.417 Base-Backbone interact. energy: -0.830 local terms energy: -149.493969 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -428.655187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.655187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.655187 (E_RNA) where: Base-Base interactions energy: -296.300 where: short stacking energy: -133.083 Base-Backbone interact. energy: -1.859 local terms energy: -130.495945 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -31.287 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: 446 Temperature: 1.150000 Total energy: -438.066675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.066675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.066675 (E_RNA) where: Base-Base interactions energy: -297.712 where: short stacking energy: -138.297 Base-Backbone interact. energy: -0.247 local terms energy: -140.107777 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -354.406103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.406103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.406103 (E_RNA) where: Base-Base interactions energy: -226.047 where: short stacking energy: -113.829 Base-Backbone interact. energy: -0.323 local terms energy: -128.035747 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -204.246155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.246155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.246155 (E_RNA) where: Base-Base interactions energy: -107.692 where: short stacking energy: -66.455 Base-Backbone interact. energy: 1.517 local terms energy: -98.070868 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -8.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -157.647508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.647508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.647508 (E_RNA) where: Base-Base interactions energy: -69.012 where: short stacking energy: -60.721 Base-Backbone interact. energy: -0.317 local terms energy: -88.318367 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -8.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -134.671819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.671819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.671819 (E_RNA) where: Base-Base interactions energy: -33.867 where: short stacking energy: -20.207 Base-Backbone interact. energy: -0.662 local terms energy: -100.142186 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -0.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -488.055982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.055982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.055982 (E_RNA) where: Base-Base interactions energy: -327.393 where: short stacking energy: -156.556 Base-Backbone interact. energy: -0.223 local terms energy: -160.440157 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -481.947241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.947241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.947241 (E_RNA) where: Base-Base interactions energy: -338.792 where: short stacking energy: -142.839 Base-Backbone interact. energy: -0.156 local terms energy: -142.999575 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -37.967 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: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -461.829951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.829951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.829951 (E_RNA) where: Base-Base interactions energy: -312.014 where: short stacking energy: -138.531 Base-Backbone interact. energy: -0.110 local terms energy: -149.706066 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -37.116 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: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -446.418248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.418248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.418248 (E_RNA) where: Base-Base interactions energy: -301.550 where: short stacking energy: -132.813 Base-Backbone interact. energy: -1.384 local terms energy: -143.484533 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -431.329743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.329743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.329743 (E_RNA) where: Base-Base interactions energy: -293.131 where: short stacking energy: -133.046 Base-Backbone interact. energy: -1.153 local terms energy: -137.046252 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -37.345 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: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -422.900477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.900477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.900477 (E_RNA) where: Base-Base interactions energy: -286.094 where: short stacking energy: -126.599 Base-Backbone interact. energy: -0.398 local terms energy: -136.409216 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -21.106 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: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -362.250313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.250313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.250313 (E_RNA) where: Base-Base interactions energy: -245.176 where: short stacking energy: -96.396 Base-Backbone interact. energy: 0.892 local terms energy: -117.965703 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -36.361 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: 447 Temperature: 1.250000 Total energy: -216.965609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.965609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.965609 (E_RNA) where: Base-Base interactions energy: -120.589 where: short stacking energy: -71.402 Base-Backbone interact. energy: -0.074 local terms energy: -96.302595 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -10.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -144.647605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.647605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.647605 (E_RNA) where: Base-Base interactions energy: -46.918 where: short stacking energy: -41.158 Base-Backbone interact. energy: -0.675 local terms energy: -97.054351 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -3.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -136.641928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.641928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.641928 (E_RNA) where: Base-Base interactions energy: -49.112 where: short stacking energy: -47.298 Base-Backbone interact. energy: -0.487 local terms energy: -87.043254 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -12.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -495.164144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.164144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.164144 (E_RNA) where: Base-Base interactions energy: -345.807 where: short stacking energy: -150.744 Base-Backbone interact. energy: -1.127 local terms energy: -148.230546 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -467.096295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.096295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.096295 (E_RNA) where: Base-Base interactions energy: -309.185 where: short stacking energy: -142.756 Base-Backbone interact. energy: -0.083 local terms energy: -157.828195 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -458.802953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.802953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.802953 (E_RNA) where: Base-Base interactions energy: -304.671 where: short stacking energy: -134.749 Base-Backbone interact. energy: -0.147 local terms energy: -153.984307 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -466.691924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.691924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.691924 (E_RNA) where: Base-Base interactions energy: -314.041 where: short stacking energy: -145.478 Base-Backbone interact. energy: 0.595 local terms energy: -153.246703 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -25.310 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: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -447.066851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.066851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.066851 (E_RNA) where: Base-Base interactions energy: -305.826 where: short stacking energy: -137.419 Base-Backbone interact. energy: -0.012 local terms energy: -141.228668 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -407.917664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.917664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.917664 (E_RNA) where: Base-Base interactions energy: -277.654 where: short stacking energy: -122.459 Base-Backbone interact. energy: 1.583 local terms energy: -131.846759 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -20.796 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: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -392.716937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.716937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.716937 (E_RNA) where: Base-Base interactions energy: -266.194 where: short stacking energy: -113.429 Base-Backbone interact. energy: -0.293 local terms energy: -126.229538 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -243.669991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.669991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.669991 (E_RNA) where: Base-Base interactions energy: -134.864 where: short stacking energy: -70.314 Base-Backbone interact. energy: 0.508 local terms energy: -109.313077 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -22.869 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: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -145.801193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.801193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.801193 (E_RNA) where: Base-Base interactions energy: -61.425 where: short stacking energy: -50.507 Base-Backbone interact. energy: -0.365 local terms energy: -84.011472 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -1.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -120.664857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.664857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.664857 (E_RNA) where: Base-Base interactions energy: -42.008 where: short stacking energy: -18.207 Base-Backbone interact. energy: -0.691 local terms energy: -77.966673 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: 4.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -489.374798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.374798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.374798 (E_RNA) where: Base-Base interactions energy: -329.048 where: short stacking energy: -139.952 Base-Backbone interact. energy: -0.243 local terms energy: -160.083555 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -462.982223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.982223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.982223 (E_RNA) where: Base-Base interactions energy: -315.666 where: short stacking energy: -138.170 Base-Backbone interact. energy: -0.057 local terms energy: -147.259206 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -465.012333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.012333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.012333 (E_RNA) where: Base-Base interactions energy: -305.734 where: short stacking energy: -146.470 Base-Backbone interact. energy: -1.100 local terms energy: -158.178227 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -23.362 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: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -462.213555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.213555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.213555 (E_RNA) where: Base-Base interactions energy: -323.517 where: short stacking energy: -154.216 Base-Backbone interact. energy: -0.236 local terms energy: -138.459942 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -429.324408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.324408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.324408 (E_RNA) where: Base-Base interactions energy: -296.980 where: short stacking energy: -132.154 Base-Backbone interact. energy: 1.331 local terms energy: -133.675335 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -398.935307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.935307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.935307 (E_RNA) where: Base-Base interactions energy: -259.483 where: short stacking energy: -115.937 Base-Backbone interact. energy: -0.322 local terms energy: -139.130056 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -393.687891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.687891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.687891 (E_RNA) where: Base-Base interactions energy: -261.726 where: short stacking energy: -112.424 Base-Backbone interact. energy: -0.415 local terms energy: -131.546883 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -35.305 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: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -153.647866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.647866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.647866 (E_RNA) where: Base-Base interactions energy: -53.074 where: short stacking energy: -52.326 Base-Backbone interact. energy: -0.704 local terms energy: -99.870115 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -4.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -228.280393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.280393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.280393 (E_RNA) where: Base-Base interactions energy: -136.649 where: short stacking energy: -74.246 Base-Backbone interact. energy: -0.593 local terms energy: -91.038908 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -15.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -129.717709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.717709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.717709 (E_RNA) where: Base-Base interactions energy: -54.646 where: short stacking energy: -39.845 Base-Backbone interact. energy: -1.637 local terms energy: -73.435164 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: 8.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -479.673502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.673502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.673502 (E_RNA) where: Base-Base interactions energy: -324.360 where: short stacking energy: -147.645 Base-Backbone interact. energy: -0.001 local terms energy: -155.311705 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -45.693 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: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -490.442174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.442174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.442174 (E_RNA) where: Base-Base interactions energy: -327.583 where: short stacking energy: -139.781 Base-Backbone interact. energy: 0.199 local terms energy: -163.057739 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -468.111717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.111717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.111717 (E_RNA) where: Base-Base interactions energy: -320.334 where: short stacking energy: -151.801 Base-Backbone interact. energy: -0.071 local terms energy: -147.707012 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -46.631 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: 450 Temperature: 1.050000 Total energy: -452.710560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.710560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.710560 (E_RNA) where: Base-Base interactions energy: -301.362 where: short stacking energy: -135.025 Base-Backbone interact. energy: -1.339 local terms energy: -150.008967 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -423.234185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.234185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.234185 (E_RNA) where: Base-Base interactions energy: -286.457 where: short stacking energy: -132.159 Base-Backbone interact. energy: -0.034 local terms energy: -136.742817 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -418.399399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.399399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.399399 (E_RNA) where: Base-Base interactions energy: -283.775 where: short stacking energy: -126.813 Base-Backbone interact. energy: -0.032 local terms energy: -134.592616 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -39.256 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: 450 Temperature: 1.200000 Total energy: -404.258197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.258197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.258197 (E_RNA) where: Base-Base interactions energy: -265.031 where: short stacking energy: -104.028 Base-Backbone interact. energy: -0.192 local terms energy: -139.035073 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -148.093823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.093823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.093823 (E_RNA) where: Base-Base interactions energy: -71.540 where: short stacking energy: -50.244 Base-Backbone interact. energy: 1.887 local terms energy: -78.441023 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -3.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -202.185859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.185859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.185859 (E_RNA) where: Base-Base interactions energy: -114.062 where: short stacking energy: -65.259 Base-Backbone interact. energy: -0.166 local terms energy: -87.958208 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -3.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -122.616238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.616238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.616238 (E_RNA) where: Base-Base interactions energy: -50.241 where: short stacking energy: -42.812 Base-Backbone interact. energy: -1.777 local terms energy: -70.598066 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: 5.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -479.176506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.176506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.176506 (E_RNA) where: Base-Base interactions energy: -319.449 where: short stacking energy: -152.435 Base-Backbone interact. energy: -0.006 local terms energy: -159.721180 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -45.427 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: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -484.663179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.663179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.663179 (E_RNA) where: Base-Base interactions energy: -329.026 where: short stacking energy: -147.515 Base-Backbone interact. energy: -0.184 local terms energy: -155.453788 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -24.457 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: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -463.162732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.162732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.162732 (E_RNA) where: Base-Base interactions energy: -307.711 where: short stacking energy: -143.517 Base-Backbone interact. energy: -1.560 local terms energy: -153.892077 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -23.280 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: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -445.307506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.307506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.307506 (E_RNA) where: Base-Base interactions energy: -306.304 where: short stacking energy: -143.094 Base-Backbone interact. energy: -0.019 local terms energy: -138.983805 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -40.194 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: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -446.288755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.288755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.288755 (E_RNA) where: Base-Base interactions energy: -297.083 where: short stacking energy: -134.151 Base-Backbone interact. energy: -0.135 local terms energy: -149.070170 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -23.380 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: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -424.582894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.582894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.582894 (E_RNA) where: Base-Base interactions energy: -289.005 where: short stacking energy: -128.305 Base-Backbone interact. energy: -0.201 local terms energy: -135.377072 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -14.922 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: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -410.122306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.122306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.122306 (E_RNA) where: Base-Base interactions energy: -285.833 where: short stacking energy: -128.754 Base-Backbone interact. energy: -0.682 local terms energy: -123.606686 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -36.099 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: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -266.139739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.139739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.139739 (E_RNA) where: Base-Base interactions energy: -143.535 where: short stacking energy: -60.614 Base-Backbone interact. energy: -0.186 local terms energy: -122.419266 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -11.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -138.285094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.285094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.285094 (E_RNA) where: Base-Base interactions energy: -42.504 where: short stacking energy: -41.380 Base-Backbone interact. energy: -0.332 local terms energy: -95.449463 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -140.806814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.806814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.806814 (E_RNA) where: Base-Base interactions energy: -58.622 where: short stacking energy: -39.831 Base-Backbone interact. energy: 1.095 local terms energy: -83.279236 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: 5.461 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: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -479.547501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.547501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.547501 (E_RNA) where: Base-Base interactions energy: -318.405 where: short stacking energy: -145.638 Base-Backbone interact. energy: -0.002 local terms energy: -161.140428 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -490.308108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.308108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.308108 (E_RNA) where: Base-Base interactions energy: -339.653 where: short stacking energy: -140.340 Base-Backbone interact. energy: -0.164 local terms energy: -150.491299 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -456.890564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.890564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.890564 (E_RNA) where: Base-Base interactions energy: -307.671 where: short stacking energy: -139.555 Base-Backbone interact. energy: 1.573 local terms energy: -150.793021 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -45.526 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: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -449.181206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.181206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.181206 (E_RNA) where: Base-Base interactions energy: -296.919 where: short stacking energy: -142.192 Base-Backbone interact. energy: -0.214 local terms energy: -152.047966 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -22.503 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: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -442.148183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.148183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.148183 (E_RNA) where: Base-Base interactions energy: -304.729 where: short stacking energy: -136.660 Base-Backbone interact. energy: -0.340 local terms energy: -137.079049 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -398.914704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.914704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.914704 (E_RNA) where: Base-Base interactions energy: -260.514 where: short stacking energy: -115.464 Base-Backbone interact. energy: -0.042 local terms energy: -138.358721 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -38.653 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: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -405.356891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.356891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.356891 (E_RNA) where: Base-Base interactions energy: -271.965 where: short stacking energy: -118.729 Base-Backbone interact. energy: -0.160 local terms energy: -133.232072 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -21.327 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: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -220.849516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.849516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.849516 (E_RNA) where: Base-Base interactions energy: -116.733 where: short stacking energy: -76.582 Base-Backbone interact. energy: 2.744 local terms energy: -106.861209 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -11.474 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: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -139.878603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.878603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.878603 (E_RNA) where: Base-Base interactions energy: -59.994 where: short stacking energy: -42.231 Base-Backbone interact. energy: 0.141 local terms energy: -80.025055 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: 1.105 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: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -149.480198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.480198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.480198 (E_RNA) where: Base-Base interactions energy: -71.972 where: short stacking energy: -44.240 Base-Backbone interact. energy: 0.500 local terms energy: -78.008471 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: 1.861 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: 453 Temperature: 0.900000 Total energy: -467.161510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.161510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.161510 (E_RNA) where: Base-Base interactions energy: -320.319 where: short stacking energy: -138.523 Base-Backbone interact. energy: -0.576 local terms energy: -146.266095 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -487.471429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.471429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.471429 (E_RNA) where: Base-Base interactions energy: -329.812 where: short stacking energy: -143.087 Base-Backbone interact. energy: -0.193 local terms energy: -157.466857 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -466.194435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.194435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.194435 (E_RNA) where: Base-Base interactions energy: -311.607 where: short stacking energy: -142.840 Base-Backbone interact. energy: -0.001 local terms energy: -154.586309 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -446.119579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.119579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.119579 (E_RNA) where: Base-Base interactions energy: -298.716 where: short stacking energy: -140.083 Base-Backbone interact. energy: -0.314 local terms energy: -147.089671 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -22.688 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: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -451.210875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.210875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.210875 (E_RNA) where: Base-Base interactions energy: -298.960 where: short stacking energy: -138.577 Base-Backbone interact. energy: -0.051 local terms energy: -152.200211 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -429.736098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.736098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.736098 (E_RNA) where: Base-Base interactions energy: -301.024 where: short stacking energy: -134.547 Base-Backbone interact. energy: -0.436 local terms energy: -128.275618 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -365.186463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.186463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.186463 (E_RNA) where: Base-Base interactions energy: -241.582 where: short stacking energy: -108.640 Base-Backbone interact. energy: -1.308 local terms energy: -122.295954 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -218.425308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.425308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.425308 (E_RNA) where: Base-Base interactions energy: -128.311 where: short stacking energy: -71.999 Base-Backbone interact. energy: -0.308 local terms energy: -89.806098 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -13.537 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: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -146.707230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.707230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.707230 (E_RNA) where: Base-Base interactions energy: -67.508 where: short stacking energy: -49.592 Base-Backbone interact. energy: -0.480 local terms energy: -78.719085 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: 4.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -145.572953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.572953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.572953 (E_RNA) where: Base-Base interactions energy: -48.299 where: short stacking energy: -40.018 Base-Backbone interact. energy: 0.291 local terms energy: -97.565174 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -4.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -503.647264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.647264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.647264 (E_RNA) where: Base-Base interactions energy: -350.227 where: short stacking energy: -139.955 Base-Backbone interact. energy: -0.705 local terms energy: -152.716014 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -23.678 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: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -470.727225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.727225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.727225 (E_RNA) where: Base-Base interactions energy: -320.398 where: short stacking energy: -146.843 Base-Backbone interact. energy: 0.427 local terms energy: -150.755794 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -21.935 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: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -474.256435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.256435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.256435 (E_RNA) where: Base-Base interactions energy: -323.459 where: short stacking energy: -151.714 Base-Backbone interact. energy: 0.865 local terms energy: -151.661912 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -44.808 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: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -431.140237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.140237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.140237 (E_RNA) where: Base-Base interactions energy: -296.698 where: short stacking energy: -129.566 Base-Backbone interact. energy: -0.103 local terms energy: -134.338823 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -416.060570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.060570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.060570 (E_RNA) where: Base-Base interactions energy: -270.459 where: short stacking energy: -123.196 Base-Backbone interact. energy: 0.689 local terms energy: -146.290730 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -35.551 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: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -410.640944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.640944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.640944 (E_RNA) where: Base-Base interactions energy: -277.893 where: short stacking energy: -123.847 Base-Backbone interact. energy: -0.818 local terms energy: -131.929604 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -36.677 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: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -374.444237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.444237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.444237 (E_RNA) where: Base-Base interactions energy: -248.656 where: short stacking energy: -104.812 Base-Backbone interact. energy: 0.195 local terms energy: -125.983439 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -220.838332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.838332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.838332 (E_RNA) where: Base-Base interactions energy: -128.404 where: short stacking energy: -72.000 Base-Backbone interact. energy: -0.967 local terms energy: -91.467843 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -7.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -138.754002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.754002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.754002 (E_RNA) where: Base-Base interactions energy: -56.981 where: short stacking energy: -40.617 Base-Backbone interact. energy: -0.182 local terms energy: -81.590893 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -1.359 tors. eta vs tors. theta energy: -6.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -128.533329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.533329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.533329 (E_RNA) where: Base-Base interactions energy: -44.685 where: short stacking energy: -44.685 Base-Backbone interact. energy: -0.556 local terms energy: -83.293075 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -4.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -494.643398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.643398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.643398 (E_RNA) where: Base-Base interactions energy: -345.230 where: short stacking energy: -142.810 Base-Backbone interact. energy: -0.210 local terms energy: -149.203454 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -39.974 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: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -465.350231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.350231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.350231 (E_RNA) where: Base-Base interactions energy: -315.389 where: short stacking energy: -135.597 Base-Backbone interact. energy: 0.308 local terms energy: -150.269604 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -456.997222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.997222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.997222 (E_RNA) where: Base-Base interactions energy: -308.768 where: short stacking energy: -141.577 Base-Backbone interact. energy: -0.158 local terms energy: -148.071511 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -18.937 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: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -428.547345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.547345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.547345 (E_RNA) where: Base-Base interactions energy: -285.191 where: short stacking energy: -128.275 Base-Backbone interact. energy: -0.640 local terms energy: -142.716211 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -417.321129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.321129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.321129 (E_RNA) where: Base-Base interactions energy: -278.808 where: short stacking energy: -127.295 Base-Backbone interact. energy: -0.415 local terms energy: -138.098492 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -20.115 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: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -396.482969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.482969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.482969 (E_RNA) where: Base-Base interactions energy: -266.423 where: short stacking energy: -115.365 Base-Backbone interact. energy: -0.068 local terms energy: -129.991353 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -417.258592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.258592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.258592 (E_RNA) where: Base-Base interactions energy: -286.684 where: short stacking energy: -126.830 Base-Backbone interact. energy: -0.485 local terms energy: -130.089796 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -208.656082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.656082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.656082 (E_RNA) where: Base-Base interactions energy: -113.714 where: short stacking energy: -56.338 Base-Backbone interact. energy: 0.193 local terms energy: -95.135390 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -5.128 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: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -143.470783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.470783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.470783 (E_RNA) where: Base-Base interactions energy: -52.722 where: short stacking energy: -42.564 Base-Backbone interact. energy: 0.331 local terms energy: -91.079108 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -5.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -128.114456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.114456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.114456 (E_RNA) where: Base-Base interactions energy: -31.156 where: short stacking energy: -28.713 Base-Backbone interact. energy: -0.471 local terms energy: -96.487313 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: 1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -495.474823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.474823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.474823 (E_RNA) where: Base-Base interactions energy: -338.782 where: short stacking energy: -148.880 Base-Backbone interact. energy: -0.347 local terms energy: -156.346100 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -17.434 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: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -478.927132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.927132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.927132 (E_RNA) where: Base-Base interactions energy: -320.259 where: short stacking energy: -148.486 Base-Backbone interact. energy: -0.385 local terms energy: -158.283822 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -43.137 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: 456 Temperature: 1.000000 Total energy: -441.995693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.995693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.995693 (E_RNA) where: Base-Base interactions energy: -299.819 where: short stacking energy: -140.085 Base-Backbone interact. energy: -0.286 local terms energy: -141.890052 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -436.514558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.514558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.514558 (E_RNA) where: Base-Base interactions energy: -290.018 where: short stacking energy: -126.481 Base-Backbone interact. energy: -0.746 local terms energy: -145.750555 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -434.759590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.759590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.759590 (E_RNA) where: Base-Base interactions energy: -287.238 where: short stacking energy: -138.481 Base-Backbone interact. energy: -0.134 local terms energy: -147.388200 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -43.571 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: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -428.966233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.966233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.966233 (E_RNA) where: Base-Base interactions energy: -287.972 where: short stacking energy: -124.365 Base-Backbone interact. energy: -0.367 local terms energy: -140.627119 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -39.927 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: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -401.992363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.992363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.992363 (E_RNA) where: Base-Base interactions energy: -268.393 where: short stacking energy: -121.206 Base-Backbone interact. energy: -0.186 local terms energy: -133.413595 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -195.688279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.688279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.688279 (E_RNA) where: Base-Base interactions energy: -109.062 where: short stacking energy: -62.158 Base-Backbone interact. energy: -0.503 local terms energy: -86.123461 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -5.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -133.449361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.449361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.449361 (E_RNA) where: Base-Base interactions energy: -52.905 where: short stacking energy: -52.905 Base-Backbone interact. energy: 1.207 local terms energy: -81.751613 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: 6.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -136.157360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.157360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.157360 (E_RNA) where: Base-Base interactions energy: -54.788 where: short stacking energy: -45.431 Base-Backbone interact. energy: 0.960 local terms energy: -82.330025 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -3.717 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: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -483.112053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.112053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.112053 (E_RNA) where: Base-Base interactions energy: -327.739 where: short stacking energy: -141.270 Base-Backbone interact. energy: -0.251 local terms energy: -155.121933 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -42.681 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: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -483.402444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.402444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.402444 (E_RNA) where: Base-Base interactions energy: -325.161 where: short stacking energy: -154.967 Base-Backbone interact. energy: -0.013 local terms energy: -158.228659 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -49.232 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: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -448.987895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.987895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.987895 (E_RNA) where: Base-Base interactions energy: -304.038 where: short stacking energy: -140.372 Base-Backbone interact. energy: -0.347 local terms energy: -144.603260 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -457.055830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.055830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.055830 (E_RNA) where: Base-Base interactions energy: -310.735 where: short stacking energy: -148.515 Base-Backbone interact. energy: -0.313 local terms energy: -146.007270 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -419.329268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.329268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.329268 (E_RNA) where: Base-Base interactions energy: -280.945 where: short stacking energy: -120.783 Base-Backbone interact. energy: -0.677 local terms energy: -137.706880 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -401.993356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.993356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.993356 (E_RNA) where: Base-Base interactions energy: -273.185 where: short stacking energy: -115.600 Base-Backbone interact. energy: -1.755 local terms energy: -127.053633 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -412.529251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.529251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.529251 (E_RNA) where: Base-Base interactions energy: -287.073 where: short stacking energy: -124.920 Base-Backbone interact. energy: -0.344 local terms energy: -125.112028 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -20.578 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: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -231.227096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.227096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.227096 (E_RNA) where: Base-Base interactions energy: -120.668 where: short stacking energy: -68.622 Base-Backbone interact. energy: -0.427 local terms energy: -110.132652 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -15.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -146.981027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.981027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.981027 (E_RNA) where: Base-Base interactions energy: -52.193 where: short stacking energy: -39.834 Base-Backbone interact. energy: -0.407 local terms energy: -94.381666 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -188.906012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.906012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.906012 (E_RNA) where: Base-Base interactions energy: -90.954 where: short stacking energy: -41.384 Base-Backbone interact. energy: -0.641 local terms energy: -97.311178 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -463.388912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.388912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.388912 (E_RNA) where: Base-Base interactions energy: -314.312 where: short stacking energy: -144.161 Base-Backbone interact. energy: -1.352 local terms energy: -147.724883 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -23.130 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: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -484.148235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.148235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.148235 (E_RNA) where: Base-Base interactions energy: -327.121 where: short stacking energy: -143.604 Base-Backbone interact. energy: -0.584 local terms energy: -156.442459 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -454.861675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.861675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.861675 (E_RNA) where: Base-Base interactions energy: -306.368 where: short stacking energy: -130.969 Base-Backbone interact. energy: -0.204 local terms energy: -148.290410 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -21.884 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: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -435.710478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.710478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.710478 (E_RNA) where: Base-Base interactions energy: -294.693 where: short stacking energy: -132.453 Base-Backbone interact. energy: -0.017 local terms energy: -141.000684 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -19.710 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: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -413.347042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.347042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.347042 (E_RNA) where: Base-Base interactions energy: -271.374 where: short stacking energy: -132.073 Base-Backbone interact. energy: -0.130 local terms energy: -141.843414 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -414.109436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.109436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.109436 (E_RNA) where: Base-Base interactions energy: -298.076 where: short stacking energy: -116.348 Base-Backbone interact. energy: -0.911 local terms energy: -115.122436 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -15.806 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: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -397.364673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.364673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.364673 (E_RNA) where: Base-Base interactions energy: -256.202 where: short stacking energy: -109.287 Base-Backbone interact. energy: -0.104 local terms energy: -141.058788 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -33.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -205.757797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.757797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.757797 (E_RNA) where: Base-Base interactions energy: -122.045 where: short stacking energy: -56.421 Base-Backbone interact. energy: -0.543 local terms energy: -83.169543 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: 1.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -223.487530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.487530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.487530 (E_RNA) where: Base-Base interactions energy: -121.993 where: short stacking energy: -70.338 Base-Backbone interact. energy: -0.251 local terms energy: -101.243392 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -14.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -139.458972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.458972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.458972 (E_RNA) where: Base-Base interactions energy: -50.444 where: short stacking energy: -33.641 Base-Backbone interact. energy: -0.275 local terms energy: -88.739475 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -4.934 tors. eta vs tors. theta energy: 0.301 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: 459 Temperature: 0.900000 Total energy: -484.289812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.289812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.289812 (E_RNA) where: Base-Base interactions energy: -322.689 where: short stacking energy: -149.903 Base-Backbone interact. energy: -0.138 local terms energy: -161.462010 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -448.732604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.732604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.732604 (E_RNA) where: Base-Base interactions energy: -303.465 where: short stacking energy: -128.044 Base-Backbone interact. energy: 0.089 local terms energy: -145.356657 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -480.906853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.906853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.906853 (E_RNA) where: Base-Base interactions energy: -321.598 where: short stacking energy: -142.659 Base-Backbone interact. energy: 0.290 local terms energy: -159.598988 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -448.210728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.210728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.210728 (E_RNA) where: Base-Base interactions energy: -303.342 where: short stacking energy: -139.510 Base-Backbone interact. energy: -0.015 local terms energy: -144.853609 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -412.049719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.049719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.049719 (E_RNA) where: Base-Base interactions energy: -269.213 where: short stacking energy: -115.401 Base-Backbone interact. energy: -0.725 local terms energy: -142.111712 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -410.253851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.253851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.253851 (E_RNA) where: Base-Base interactions energy: -278.665 where: short stacking energy: -118.648 Base-Backbone interact. energy: 0.697 local terms energy: -132.286192 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -40.559 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: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -408.156339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.156339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.156339 (E_RNA) where: Base-Base interactions energy: -286.996 where: short stacking energy: -121.511 Base-Backbone interact. energy: -0.017 local terms energy: -121.143615 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -228.088455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.088455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.088455 (E_RNA) where: Base-Base interactions energy: -119.178 where: short stacking energy: -68.253 Base-Backbone interact. energy: 1.709 local terms energy: -110.619801 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -16.595 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: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -170.679809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.679809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.679809 (E_RNA) where: Base-Base interactions energy: -85.237 where: short stacking energy: -54.851 Base-Backbone interact. energy: 0.011 local terms energy: -85.453527 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -11.778 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: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -137.456861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.456861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.456861 (E_RNA) where: Base-Base interactions energy: -44.303 where: short stacking energy: -43.721 Base-Backbone interact. energy: 1.305 local terms energy: -94.458916 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -8.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -491.351495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.351495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.351495 (E_RNA) where: Base-Base interactions energy: -321.290 where: short stacking energy: -152.741 Base-Backbone interact. energy: -0.000 local terms energy: -170.061403 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -458.872829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.872829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.872829 (E_RNA) where: Base-Base interactions energy: -306.753 where: short stacking energy: -136.700 Base-Backbone interact. energy: -0.441 local terms energy: -151.678990 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -472.544640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.544640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.544640 (E_RNA) where: Base-Base interactions energy: -336.885 where: short stacking energy: -139.652 Base-Backbone interact. energy: -0.170 local terms energy: -135.489002 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -38.286 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: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -442.680096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.680096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.680096 (E_RNA) where: Base-Base interactions energy: -306.923 where: short stacking energy: -140.680 Base-Backbone interact. energy: -0.046 local terms energy: -135.711273 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -432.534381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.534381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.534381 (E_RNA) where: Base-Base interactions energy: -282.372 where: short stacking energy: -130.714 Base-Backbone interact. energy: 0.740 local terms energy: -150.902690 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -373.777261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.777261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.777261 (E_RNA) where: Base-Base interactions energy: -242.580 where: short stacking energy: -112.553 Base-Backbone interact. energy: -0.520 local terms energy: -130.676536 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -32.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -412.688238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.688238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.688238 (E_RNA) where: Base-Base interactions energy: -284.456 where: short stacking energy: -111.887 Base-Backbone interact. energy: -0.042 local terms energy: -128.190598 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -220.458600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.458600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.458600 (E_RNA) where: Base-Base interactions energy: -129.694 where: short stacking energy: -81.560 Base-Backbone interact. energy: -0.296 local terms energy: -90.469218 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -12.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -141.922182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.922182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.922182 (E_RNA) where: Base-Base interactions energy: -51.228 where: short stacking energy: -46.999 Base-Backbone interact. energy: -0.301 local terms energy: -90.393571 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -3.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -132.682497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.682497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.682497 (E_RNA) where: Base-Base interactions energy: -50.450 where: short stacking energy: -30.847 Base-Backbone interact. energy: 0.249 local terms energy: -82.481223 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -14.725 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: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -482.477166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.477166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.477166 (E_RNA) where: Base-Base interactions energy: -320.149 where: short stacking energy: -150.107 Base-Backbone interact. energy: -0.621 local terms energy: -161.707247 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -47.926 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: 461 Temperature: 0.950000 Total energy: -472.839824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.839824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.839824 (E_RNA) where: Base-Base interactions energy: -320.750 where: short stacking energy: -139.881 Base-Backbone interact. energy: -0.137 local terms energy: -151.953296 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -456.923477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.923477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.923477 (E_RNA) where: Base-Base interactions energy: -304.850 where: short stacking energy: -135.844 Base-Backbone interact. energy: -0.078 local terms energy: -151.995224 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -446.532161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.532161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.532161 (E_RNA) where: Base-Base interactions energy: -297.299 where: short stacking energy: -134.890 Base-Backbone interact. energy: -0.713 local terms energy: -148.520220 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -438.561458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.561458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.561458 (E_RNA) where: Base-Base interactions energy: -300.466 where: short stacking energy: -134.631 Base-Backbone interact. energy: -0.403 local terms energy: -137.692376 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -431.311018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.311018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.311018 (E_RNA) where: Base-Base interactions energy: -290.304 where: short stacking energy: -126.882 Base-Backbone interact. energy: -0.223 local terms energy: -140.783967 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -37.881 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: 461 Temperature: 1.200000 Total energy: -354.571852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.571852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.571852 (E_RNA) where: Base-Base interactions energy: -223.828 where: short stacking energy: -90.022 Base-Backbone interact. energy: -0.270 local terms energy: -130.474214 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -32.959 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: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -229.961812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.961812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.961812 (E_RNA) where: Base-Base interactions energy: -136.563 where: short stacking energy: -68.256 Base-Backbone interact. energy: 1.675 local terms energy: -95.074067 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -12.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -153.696912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.696912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.696912 (E_RNA) where: Base-Base interactions energy: -74.765 where: short stacking energy: -74.765 Base-Backbone interact. energy: -0.314 local terms energy: -78.617845 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -9.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -127.553730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.553730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.553730 (E_RNA) where: Base-Base interactions energy: -42.156 where: short stacking energy: -41.362 Base-Backbone interact. energy: -0.243 local terms energy: -85.155488 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -0.836 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: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -492.547150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.547150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.547150 (E_RNA) where: Base-Base interactions energy: -342.985 where: short stacking energy: -139.230 Base-Backbone interact. energy: -0.523 local terms energy: -149.039540 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -24.827 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: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -475.691300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.691300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.691300 (E_RNA) where: Base-Base interactions energy: -327.360 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.795 local terms energy: -147.536263 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -44.988 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: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -445.542074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.542074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.542074 (E_RNA) where: Base-Base interactions energy: -302.964 where: short stacking energy: -132.793 Base-Backbone interact. energy: -0.803 local terms energy: -141.775345 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -44.807 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: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -452.151430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.151430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.151430 (E_RNA) where: Base-Base interactions energy: -300.414 where: short stacking energy: -139.449 Base-Backbone interact. energy: -0.435 local terms energy: -151.302028 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -427.349805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.349805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.349805 (E_RNA) where: Base-Base interactions energy: -291.376 where: short stacking energy: -124.358 Base-Backbone interact. energy: -0.655 local terms energy: -135.319291 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -32.687 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: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -440.084421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.084421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.084421 (E_RNA) where: Base-Base interactions energy: -300.950 where: short stacking energy: -134.892 Base-Backbone interact. energy: 1.501 local terms energy: -140.635226 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -354.827347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.827347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.827347 (E_RNA) where: Base-Base interactions energy: -232.691 where: short stacking energy: -96.761 Base-Backbone interact. energy: -0.776 local terms energy: -121.360039 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -242.482406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.482406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.482406 (E_RNA) where: Base-Base interactions energy: -139.468 where: short stacking energy: -64.502 Base-Backbone interact. energy: 0.904 local terms energy: -103.918276 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -9.787 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: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -147.223182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.223182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.223182 (E_RNA) where: Base-Base interactions energy: -60.247 where: short stacking energy: -56.463 Base-Backbone interact. energy: -0.223 local terms energy: -86.752752 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -3.880 tors. eta vs tors. theta energy: -6.330 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: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -131.895037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.895037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.895037 (E_RNA) where: Base-Base interactions energy: -46.992 where: short stacking energy: -42.140 Base-Backbone interact. energy: -0.643 local terms energy: -84.260202 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: 1.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -485.979188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.979188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.979188 (E_RNA) where: Base-Base interactions energy: -326.286 where: short stacking energy: -145.986 Base-Backbone interact. energy: -1.049 local terms energy: -158.644083 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -23.770 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: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -472.977554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.977554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.977554 (E_RNA) where: Base-Base interactions energy: -323.280 where: short stacking energy: -150.165 Base-Backbone interact. energy: -0.508 local terms energy: -149.189471 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -443.904300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.904300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.904300 (E_RNA) where: Base-Base interactions energy: -300.638 where: short stacking energy: -128.653 Base-Backbone interact. energy: -0.208 local terms energy: -143.058069 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -33.192 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: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -454.553754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.553754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.553754 (E_RNA) where: Base-Base interactions energy: -310.421 where: short stacking energy: -140.915 Base-Backbone interact. energy: -0.034 local terms energy: -144.098740 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -438.877502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.877502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.877502 (E_RNA) where: Base-Base interactions energy: -294.475 where: short stacking energy: -132.352 Base-Backbone interact. energy: -0.046 local terms energy: -144.355904 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -38.251 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: 463 Temperature: 1.150000 Total energy: -421.141928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.141928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.141928 (E_RNA) where: Base-Base interactions energy: -282.242 where: short stacking energy: -125.541 Base-Backbone interact. energy: 2.565 local terms energy: -141.464397 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -350.618998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.618998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.618998 (E_RNA) where: Base-Base interactions energy: -238.617 where: short stacking energy: -102.880 Base-Backbone interact. energy: -0.437 local terms energy: -111.565310 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -26.774 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: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -232.819035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.819035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.819035 (E_RNA) where: Base-Base interactions energy: -134.793 where: short stacking energy: -72.590 Base-Backbone interact. energy: -1.794 local terms energy: -96.232455 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -13.311 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: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -130.969874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.969874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.969874 (E_RNA) where: Base-Base interactions energy: -42.101 where: short stacking energy: -34.994 Base-Backbone interact. energy: -0.446 local terms energy: -88.423144 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -5.477 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: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -132.619244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.619244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.619244 (E_RNA) where: Base-Base interactions energy: -50.516 where: short stacking energy: -48.503 Base-Backbone interact. energy: -0.969 local terms energy: -81.134285 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -493.849711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.849711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.849711 (E_RNA) where: Base-Base interactions energy: -332.446 where: short stacking energy: -144.392 Base-Backbone interact. energy: 0.055 local terms energy: -161.459219 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -473.142906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.142906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.142906 (E_RNA) where: Base-Base interactions energy: -312.059 where: short stacking energy: -150.649 Base-Backbone interact. energy: -0.597 local terms energy: -160.487346 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -47.978 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: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -456.116002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.116002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.116002 (E_RNA) where: Base-Base interactions energy: -307.510 where: short stacking energy: -128.583 Base-Backbone interact. energy: -0.099 local terms energy: -148.506906 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -446.605932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.605932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.605932 (E_RNA) where: Base-Base interactions energy: -300.841 where: short stacking energy: -135.049 Base-Backbone interact. energy: -0.025 local terms energy: -145.739984 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -17.862 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: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -442.406911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.406911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.406911 (E_RNA) where: Base-Base interactions energy: -290.828 where: short stacking energy: -130.141 Base-Backbone interact. energy: -0.014 local terms energy: -151.565087 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -19.564 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: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -417.040069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.040069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.040069 (E_RNA) where: Base-Base interactions energy: -282.283 where: short stacking energy: -127.832 Base-Backbone interact. energy: -0.225 local terms energy: -134.532319 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -30.895 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: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -338.963125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.963125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.963125 (E_RNA) where: Base-Base interactions energy: -214.553 where: short stacking energy: -100.892 Base-Backbone interact. energy: 1.038 local terms energy: -125.448738 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -25.361 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: 464 Temperature: 1.250000 Total energy: -213.349036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.349036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.349036 (E_RNA) where: Base-Base interactions energy: -115.377 where: short stacking energy: -68.540 Base-Backbone interact. energy: -1.190 local terms energy: -96.782492 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -5.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -135.849875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.849875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.849875 (E_RNA) where: Base-Base interactions energy: -46.905 where: short stacking energy: -37.785 Base-Backbone interact. energy: -1.158 local terms energy: -87.786104 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -137.042240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.042240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.042240 (E_RNA) where: Base-Base interactions energy: -44.881 where: short stacking energy: -35.410 Base-Backbone interact. energy: -0.100 local terms energy: -92.061466 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -3.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -503.124849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.124849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.124849 (E_RNA) where: Base-Base interactions energy: -337.607 where: short stacking energy: -149.667 Base-Backbone interact. energy: 0.028 local terms energy: -165.545530 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -24.680 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: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -466.701907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.701907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.701907 (E_RNA) where: Base-Base interactions energy: -317.329 where: short stacking energy: -136.387 Base-Backbone interact. energy: -0.073 local terms energy: -149.299942 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -17.355 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: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -451.930240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.930240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.930240 (E_RNA) where: Base-Base interactions energy: -313.854 where: short stacking energy: -141.193 Base-Backbone interact. energy: -0.037 local terms energy: -138.039434 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -25.566 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: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -446.034098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.034098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.034098 (E_RNA) where: Base-Base interactions energy: -310.217 where: short stacking energy: -140.265 Base-Backbone interact. energy: -0.126 local terms energy: -135.690981 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -444.250747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.250747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.250747 (E_RNA) where: Base-Base interactions energy: -295.811 where: short stacking energy: -135.392 Base-Backbone interact. energy: 0.387 local terms energy: -148.826756 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -41.061 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: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -433.295120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.295120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.295120 (E_RNA) where: Base-Base interactions energy: -298.607 where: short stacking energy: -132.969 Base-Backbone interact. energy: -0.124 local terms energy: -134.564172 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -34.854 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: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -320.158432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.158432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.158432 (E_RNA) where: Base-Base interactions energy: -199.985 where: short stacking energy: -97.153 Base-Backbone interact. energy: -0.580 local terms energy: -119.593815 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -5.530 tors. eta vs tors. theta energy: -25.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -227.711929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.711929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.711929 (E_RNA) where: Base-Base interactions energy: -117.824 where: short stacking energy: -77.335 Base-Backbone interact. energy: -0.414 local terms energy: -109.473541 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -15.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -141.654085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.654085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.654085 (E_RNA) where: Base-Base interactions energy: -68.515 where: short stacking energy: -59.150 Base-Backbone interact. energy: -0.227 local terms energy: -72.912379 where: bonds (distance) C4'-P energy: -11.278 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -1.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -144.072599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.072599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.072599 (E_RNA) where: Base-Base interactions energy: -61.838 where: short stacking energy: -47.715 Base-Backbone interact. energy: -0.523 local terms energy: -81.712142 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -1.232 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: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -509.861303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.861303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.861303 (E_RNA) where: Base-Base interactions energy: -357.441 where: short stacking energy: -156.774 Base-Backbone interact. energy: -0.149 local terms energy: -152.271418 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -17.745 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: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -458.205784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.205784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.205784 (E_RNA) where: Base-Base interactions energy: -310.593 where: short stacking energy: -137.995 Base-Backbone interact. energy: -1.013 local terms energy: -146.599736 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -41.025 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: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -459.925784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.925784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.925784 (E_RNA) where: Base-Base interactions energy: -309.541 where: short stacking energy: -141.686 Base-Backbone interact. energy: -1.958 local terms energy: -148.426036 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -23.922 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: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -455.893938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.893938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.893938 (E_RNA) where: Base-Base interactions energy: -312.919 where: short stacking energy: -139.874 Base-Backbone interact. energy: 0.074 local terms energy: -143.048628 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -449.530176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.530176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.530176 (E_RNA) where: Base-Base interactions energy: -309.759 where: short stacking energy: -141.874 Base-Backbone interact. energy: -0.002 local terms energy: -139.768913 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -429.961963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.961963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.961963 (E_RNA) where: Base-Base interactions energy: -288.646 where: short stacking energy: -128.869 Base-Backbone interact. energy: 0.707 local terms energy: -142.023128 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -347.909484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.909484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.909484 (E_RNA) where: Base-Base interactions energy: -237.403 where: short stacking energy: -97.247 Base-Backbone interact. energy: -0.514 local terms energy: -109.991834 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -25.850 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: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -224.089362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.089362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.089362 (E_RNA) where: Base-Base interactions energy: -128.128 where: short stacking energy: -81.280 Base-Backbone interact. energy: 1.536 local terms energy: -97.496742 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -16.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -136.410882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.410882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.410882 (E_RNA) where: Base-Base interactions energy: -44.994 where: short stacking energy: -39.381 Base-Backbone interact. energy: -0.767 local terms energy: -90.649950 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -4.378 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: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -148.706252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.706252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.706252 (E_RNA) where: Base-Base interactions energy: -54.303 where: short stacking energy: -43.197 Base-Backbone interact. energy: 0.041 local terms energy: -94.443869 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -5.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -501.951453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.951453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.951453 (E_RNA) where: Base-Base interactions energy: -353.648 where: short stacking energy: -150.035 Base-Backbone interact. energy: -0.471 local terms energy: -147.832242 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -480.607955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.607955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.607955 (E_RNA) where: Base-Base interactions energy: -327.994 where: short stacking energy: -147.508 Base-Backbone interact. energy: -0.437 local terms energy: -152.176606 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -447.415073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.415073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.415073 (E_RNA) where: Base-Base interactions energy: -299.707 where: short stacking energy: -134.570 Base-Backbone interact. energy: -0.396 local terms energy: -147.312010 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -452.015164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.015164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.015164 (E_RNA) where: Base-Base interactions energy: -298.308 where: short stacking energy: -133.077 Base-Backbone interact. energy: -0.477 local terms energy: -153.230692 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -439.801379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.801379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.801379 (E_RNA) where: Base-Base interactions energy: -292.671 where: short stacking energy: -129.575 Base-Backbone interact. energy: -0.585 local terms energy: -146.544915 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -434.806740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.806740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.806740 (E_RNA) where: Base-Base interactions energy: -299.530 where: short stacking energy: -146.329 Base-Backbone interact. energy: -0.807 local terms energy: -134.469245 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -16.302 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: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -388.523362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.523362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.523362 (E_RNA) where: Base-Base interactions energy: -248.757 where: short stacking energy: -113.204 Base-Backbone interact. energy: -0.121 local terms energy: -139.645571 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -33.127 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: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -213.444219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.444219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.444219 (E_RNA) where: Base-Base interactions energy: -116.908 where: short stacking energy: -77.845 Base-Backbone interact. energy: -0.148 local terms energy: -96.388895 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -9.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -144.824672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.824672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.824672 (E_RNA) where: Base-Base interactions energy: -48.757 where: short stacking energy: -39.678 Base-Backbone interact. energy: -1.143 local terms energy: -94.924628 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -0.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -144.535311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.535311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.535311 (E_RNA) where: Base-Base interactions energy: -60.188 where: short stacking energy: -39.909 Base-Backbone interact. energy: -0.293 local terms energy: -84.054429 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -0.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -491.906007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.906007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.906007 (E_RNA) where: Base-Base interactions energy: -333.381 where: short stacking energy: -141.582 Base-Backbone interact. energy: -0.940 local terms energy: -157.584981 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -477.540553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.540553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.540553 (E_RNA) where: Base-Base interactions energy: -319.991 where: short stacking energy: -150.180 Base-Backbone interact. energy: -0.403 local terms energy: -157.146784 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -44.594 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: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -460.557754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.557754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.557754 (E_RNA) where: Base-Base interactions energy: -318.496 where: short stacking energy: -146.682 Base-Backbone interact. energy: -0.321 local terms energy: -141.740388 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -43.397 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: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -437.417704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.417704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.417704 (E_RNA) where: Base-Base interactions energy: -299.137 where: short stacking energy: -128.666 Base-Backbone interact. energy: -0.273 local terms energy: -138.007597 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -43.384 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: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -439.697797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.697797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.697797 (E_RNA) where: Base-Base interactions energy: -296.822 where: short stacking energy: -140.601 Base-Backbone interact. energy: -0.842 local terms energy: -142.033906 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -434.120197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.120197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.120197 (E_RNA) where: Base-Base interactions energy: -294.152 where: short stacking energy: -132.222 Base-Backbone interact. energy: -0.230 local terms energy: -139.737925 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -380.826497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.826497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.826497 (E_RNA) where: Base-Base interactions energy: -259.963 where: short stacking energy: -106.098 Base-Backbone interact. energy: -0.381 local terms energy: -120.481675 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -28.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -201.540202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.540202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.540202 (E_RNA) where: Base-Base interactions energy: -106.289 where: short stacking energy: -54.990 Base-Backbone interact. energy: -0.134 local terms energy: -95.117092 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -5.500 tors. eta vs tors. theta energy: -9.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -153.080986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.080986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.080986 (E_RNA) where: Base-Base interactions energy: -53.190 where: short stacking energy: -40.287 Base-Backbone interact. energy: -1.322 local terms energy: -98.568185 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -2.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -122.927700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.927700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.927700 (E_RNA) where: Base-Base interactions energy: -45.547 where: short stacking energy: -45.410 Base-Backbone interact. energy: 1.672 local terms energy: -79.053276 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -1.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -485.211606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.211606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.211606 (E_RNA) where: Base-Base interactions energy: -337.328 where: short stacking energy: -141.375 Base-Backbone interact. energy: -0.374 local terms energy: -147.509381 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -18.548 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: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -457.886581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.886581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.886581 (E_RNA) where: Base-Base interactions energy: -300.160 where: short stacking energy: -138.230 Base-Backbone interact. energy: -0.136 local terms energy: -157.590081 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -466.724160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.724160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.724160 (E_RNA) where: Base-Base interactions energy: -310.820 where: short stacking energy: -144.606 Base-Backbone interact. energy: -0.609 local terms energy: -155.295768 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -43.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -437.749764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.749764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.749764 (E_RNA) where: Base-Base interactions energy: -291.399 where: short stacking energy: -128.185 Base-Backbone interact. energy: -1.022 local terms energy: -145.328494 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -44.330 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: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -450.637578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.637578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.637578 (E_RNA) where: Base-Base interactions energy: -301.126 where: short stacking energy: -137.331 Base-Backbone interact. energy: -1.792 local terms energy: -147.719334 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -428.972286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.972286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.972286 (E_RNA) where: Base-Base interactions energy: -290.957 where: short stacking energy: -130.591 Base-Backbone interact. energy: -0.348 local terms energy: -137.666668 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -405.081674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.081674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.081674 (E_RNA) where: Base-Base interactions energy: -266.622 where: short stacking energy: -114.125 Base-Backbone interact. energy: -0.066 local terms energy: -138.393550 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -21.510 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: 469 Temperature: 1.250000 Total energy: -223.754840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.754840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.754840 (E_RNA) where: Base-Base interactions energy: -131.124 where: short stacking energy: -58.716 Base-Backbone interact. energy: -1.173 local terms energy: -91.457820 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -9.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -146.727542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.727542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.727542 (E_RNA) where: Base-Base interactions energy: -43.733 where: short stacking energy: -30.548 Base-Backbone interact. energy: -0.105 local terms energy: -102.889123 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: 2.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -126.759892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.759892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.759892 (E_RNA) where: Base-Base interactions energy: -50.988 where: short stacking energy: -39.649 Base-Backbone interact. energy: -0.261 local terms energy: -75.511252 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: 4.676 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: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -473.878356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.878356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.878356 (E_RNA) where: Base-Base interactions energy: -324.192 where: short stacking energy: -145.062 Base-Backbone interact. energy: -0.043 local terms energy: -149.643399 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -17.958 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: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -465.191724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.191724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.191724 (E_RNA) where: Base-Base interactions energy: -311.219 where: short stacking energy: -148.615 Base-Backbone interact. energy: -0.079 local terms energy: -153.893367 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -23.301 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: 470 Temperature: 1.000000 Total energy: -467.150223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.150223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.150223 (E_RNA) where: Base-Base interactions energy: -308.793 where: short stacking energy: -143.743 Base-Backbone interact. energy: -0.047 local terms energy: -158.309673 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -433.579443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.579443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.579443 (E_RNA) where: Base-Base interactions energy: -292.497 where: short stacking energy: -131.755 Base-Backbone interact. energy: -0.309 local terms energy: -140.773652 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -431.299389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.299389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.299389 (E_RNA) where: Base-Base interactions energy: -287.108 where: short stacking energy: -128.521 Base-Backbone interact. energy: -0.530 local terms energy: -143.660808 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -22.416 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: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -421.734180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.734180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.734180 (E_RNA) where: Base-Base interactions energy: -287.367 where: short stacking energy: -132.655 Base-Backbone interact. energy: -0.649 local terms energy: -133.718288 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -14.857 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: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -403.904752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.904752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.904752 (E_RNA) where: Base-Base interactions energy: -269.512 where: short stacking energy: -116.365 Base-Backbone interact. energy: -1.007 local terms energy: -133.386338 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -218.002440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.002440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.002440 (E_RNA) where: Base-Base interactions energy: -121.100 where: short stacking energy: -66.205 Base-Backbone interact. energy: -1.170 local terms energy: -95.733014 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -2.905 tors. eta vs tors. theta energy: -21.708 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: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -158.502724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.502724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.502724 (E_RNA) where: Base-Base interactions energy: -61.547 where: short stacking energy: -52.830 Base-Backbone interact. energy: -0.278 local terms energy: -96.678032 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -9.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -140.697248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.697248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.697248 (E_RNA) where: Base-Base interactions energy: -55.215 where: short stacking energy: -49.475 Base-Backbone interact. energy: 1.141 local terms energy: -86.623697 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -1.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -469.399587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.399587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.399587 (E_RNA) where: Base-Base interactions energy: -323.895 where: short stacking energy: -146.263 Base-Backbone interact. energy: -0.229 local terms energy: -145.275492 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -468.485608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.485608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.485608 (E_RNA) where: Base-Base interactions energy: -313.235 where: short stacking energy: -146.559 Base-Backbone interact. energy: -0.002 local terms energy: -155.248964 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -44.956 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: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -474.084732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.084732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.084732 (E_RNA) where: Base-Base interactions energy: -319.809 where: short stacking energy: -156.625 Base-Backbone interact. energy: -1.103 local terms energy: -153.172931 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -45.387 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: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -459.698405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.698405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.698405 (E_RNA) where: Base-Base interactions energy: -300.843 where: short stacking energy: -133.617 Base-Backbone interact. energy: -0.708 local terms energy: -158.147719 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -25.161 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: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -429.998044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.998044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.998044 (E_RNA) where: Base-Base interactions energy: -290.626 where: short stacking energy: -131.675 Base-Backbone interact. energy: -0.126 local terms energy: -139.245179 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -18.673 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: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -426.543620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.543620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.543620 (E_RNA) where: Base-Base interactions energy: -290.461 where: short stacking energy: -131.013 Base-Backbone interact. energy: 0.115 local terms energy: -136.197516 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -379.156697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.156697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.156697 (E_RNA) where: Base-Base interactions energy: -250.769 where: short stacking energy: -107.286 Base-Backbone interact. energy: 0.371 local terms energy: -128.758682 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -27.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -229.798356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.798356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.798356 (E_RNA) where: Base-Base interactions energy: -134.522 where: short stacking energy: -83.380 Base-Backbone interact. energy: -0.052 local terms energy: -95.224474 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -11.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -159.478730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.478730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.478730 (E_RNA) where: Base-Base interactions energy: -72.842 where: short stacking energy: -41.135 Base-Backbone interact. energy: -0.765 local terms energy: -85.871755 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -1.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -148.197504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.197504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.197504 (E_RNA) where: Base-Base interactions energy: -64.574 where: short stacking energy: -37.638 Base-Backbone interact. energy: -0.489 local terms energy: -83.134721 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: 4.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -475.901730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.901730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.901730 (E_RNA) where: Base-Base interactions energy: -323.268 where: short stacking energy: -147.121 Base-Backbone interact. energy: -0.291 local terms energy: -152.342905 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -474.502425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.502425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.502425 (E_RNA) where: Base-Base interactions energy: -314.581 where: short stacking energy: -149.842 Base-Backbone interact. energy: -2.337 local terms energy: -157.583896 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -476.232567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.232567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.232567 (E_RNA) where: Base-Base interactions energy: -314.391 where: short stacking energy: -143.966 Base-Backbone interact. energy: -0.007 local terms energy: -161.834078 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -46.608 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: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -444.375710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.375710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.375710 (E_RNA) where: Base-Base interactions energy: -300.853 where: short stacking energy: -140.315 Base-Backbone interact. energy: -0.078 local terms energy: -143.444401 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -420.509232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.509232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.509232 (E_RNA) where: Base-Base interactions energy: -279.902 where: short stacking energy: -125.309 Base-Backbone interact. energy: 0.609 local terms energy: -141.215964 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -419.700978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.700978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.700978 (E_RNA) where: Base-Base interactions energy: -273.070 where: short stacking energy: -115.827 Base-Backbone interact. energy: -0.369 local terms energy: -146.262320 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -42.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -354.882911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.882911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.882911 (E_RNA) where: Base-Base interactions energy: -247.325 where: short stacking energy: -106.588 Base-Backbone interact. energy: -0.997 local terms energy: -106.560466 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -24.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -245.833119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.833119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.833119 (E_RNA) where: Base-Base interactions energy: -144.438 where: short stacking energy: -71.401 Base-Backbone interact. energy: -0.016 local terms energy: -101.379426 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -11.188 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: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -169.239647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.239647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.239647 (E_RNA) where: Base-Base interactions energy: -86.571 where: short stacking energy: -46.072 Base-Backbone interact. energy: -0.365 local terms energy: -82.303899 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -5.673 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: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -129.072486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.072486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.072486 (E_RNA) where: Base-Base interactions energy: -47.558 where: short stacking energy: -38.874 Base-Backbone interact. energy: 1.179 local terms energy: -82.693329 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -16.998 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: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -483.527892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.527892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.527892 (E_RNA) where: Base-Base interactions energy: -333.493 where: short stacking energy: -163.599 Base-Backbone interact. energy: 2.018 local terms energy: -152.052990 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -48.420 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: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -472.749565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.749565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.749565 (E_RNA) where: Base-Base interactions energy: -320.911 where: short stacking energy: -149.964 Base-Backbone interact. energy: -0.414 local terms energy: -151.424004 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -470.982480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.982480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.982480 (E_RNA) where: Base-Base interactions energy: -318.313 where: short stacking energy: -151.184 Base-Backbone interact. energy: -0.000 local terms energy: -152.668660 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -454.965785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.965785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.965785 (E_RNA) where: Base-Base interactions energy: -320.815 where: short stacking energy: -148.231 Base-Backbone interact. energy: -0.433 local terms energy: -133.717512 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -16.920 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: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -438.589761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.589761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.589761 (E_RNA) where: Base-Base interactions energy: -299.564 where: short stacking energy: -132.101 Base-Backbone interact. energy: -0.051 local terms energy: -138.974673 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -18.885 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: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -367.877668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.877668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.877668 (E_RNA) where: Base-Base interactions energy: -245.249 where: short stacking energy: -87.582 Base-Backbone interact. energy: -0.149 local terms energy: -122.479209 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -26.251 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: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -392.675871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.675871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.675871 (E_RNA) where: Base-Base interactions energy: -258.553 where: short stacking energy: -117.117 Base-Backbone interact. energy: -0.100 local terms energy: -134.023443 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -16.526 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: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -196.919732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.919732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.919732 (E_RNA) where: Base-Base interactions energy: -103.047 where: short stacking energy: -67.194 Base-Backbone interact. energy: -0.738 local terms energy: -93.134088 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -9.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -204.792146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.792146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.792146 (E_RNA) where: Base-Base interactions energy: -120.964 where: short stacking energy: -61.364 Base-Backbone interact. energy: -0.634 local terms energy: -83.194061 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -5.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -131.530979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.530979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.530979 (E_RNA) where: Base-Base interactions energy: -46.366 where: short stacking energy: -38.535 Base-Backbone interact. energy: -0.969 local terms energy: -84.196904 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: 7.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -487.643163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.643163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.643163 (E_RNA) where: Base-Base interactions energy: -328.841 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.012 local terms energy: -158.790236 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -46.937 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: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -470.268844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.268844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.268844 (E_RNA) where: Base-Base interactions energy: -308.986 where: short stacking energy: -148.808 Base-Backbone interact. energy: -0.177 local terms energy: -161.105457 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -46.748 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: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -467.934773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.934773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.934773 (E_RNA) where: Base-Base interactions energy: -311.045 where: short stacking energy: -137.494 Base-Backbone interact. energy: -0.354 local terms energy: -156.535878 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -41.607 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: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -463.951419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.951419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.951419 (E_RNA) where: Base-Base interactions energy: -311.477 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.202 local terms energy: -152.271907 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -439.061103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.061103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.061103 (E_RNA) where: Base-Base interactions energy: -294.181 where: short stacking energy: -139.186 Base-Backbone interact. energy: 1.450 local terms energy: -146.329910 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -401.320366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.320366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.320366 (E_RNA) where: Base-Base interactions energy: -266.510 where: short stacking energy: -118.264 Base-Backbone interact. energy: -0.849 local terms energy: -133.961234 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -404.764568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.764568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.764568 (E_RNA) where: Base-Base interactions energy: -272.634 where: short stacking energy: -115.137 Base-Backbone interact. energy: -0.141 local terms energy: -131.989976 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -208.537235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.537235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.537235 (E_RNA) where: Base-Base interactions energy: -109.009 where: short stacking energy: -62.218 Base-Backbone interact. energy: -0.384 local terms energy: -99.144640 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -8.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -214.558728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.558728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.558728 (E_RNA) where: Base-Base interactions energy: -120.953 where: short stacking energy: -60.758 Base-Backbone interact. energy: 2.587 local terms energy: -96.192522 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -4.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -135.340013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.340013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.340013 (E_RNA) where: Base-Base interactions energy: -48.047 where: short stacking energy: -48.047 Base-Backbone interact. energy: 0.584 local terms energy: -87.876765 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -490.837058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.837058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.837058 (E_RNA) where: Base-Base interactions energy: -329.620 where: short stacking energy: -154.278 Base-Backbone interact. energy: -0.034 local terms energy: -161.183006 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -20.048 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: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -464.791787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.791787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.791787 (E_RNA) where: Base-Base interactions energy: -318.415 where: short stacking energy: -138.394 Base-Backbone interact. energy: -0.379 local terms energy: -145.997592 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -464.285170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.285170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.285170 (E_RNA) where: Base-Base interactions energy: -306.679 where: short stacking energy: -138.656 Base-Backbone interact. energy: -0.148 local terms energy: -157.457915 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -19.714 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: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -450.768784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.768784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.768784 (E_RNA) where: Base-Base interactions energy: -313.899 where: short stacking energy: -140.874 Base-Backbone interact. energy: -0.829 local terms energy: -136.040875 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -36.156 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: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -437.102084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.102084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.102084 (E_RNA) where: Base-Base interactions energy: -297.192 where: short stacking energy: -140.459 Base-Backbone interact. energy: -0.095 local terms energy: -139.815675 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -23.865 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: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -395.129164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.129164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.129164 (E_RNA) where: Base-Base interactions energy: -270.023 where: short stacking energy: -117.413 Base-Backbone interact. energy: -0.957 local terms energy: -124.149339 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -399.870370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.870370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.870370 (E_RNA) where: Base-Base interactions energy: -273.440 where: short stacking energy: -101.867 Base-Backbone interact. energy: 0.137 local terms energy: -126.567658 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -34.139 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: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -221.710602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.710602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.710602 (E_RNA) where: Base-Base interactions energy: -130.097 where: short stacking energy: -78.019 Base-Backbone interact. energy: -1.598 local terms energy: -90.015705 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -13.178 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: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -219.559747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.559747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.559747 (E_RNA) where: Base-Base interactions energy: -116.237 where: short stacking energy: -70.232 Base-Backbone interact. energy: -0.365 local terms energy: -102.958191 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -11.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -139.210324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.210324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.210324 (E_RNA) where: Base-Base interactions energy: -51.232 where: short stacking energy: -47.322 Base-Backbone interact. energy: -1.056 local terms energy: -86.922205 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -479.388108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.388108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.388108 (E_RNA) where: Base-Base interactions energy: -325.178 where: short stacking energy: -156.046 Base-Backbone interact. energy: -0.073 local terms energy: -154.136794 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -43.523 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: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -473.429431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.429431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.429431 (E_RNA) where: Base-Base interactions energy: -321.577 where: short stacking energy: -152.670 Base-Backbone interact. energy: -0.236 local terms energy: -151.616820 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -467.755166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.755166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.755166 (E_RNA) where: Base-Base interactions energy: -312.425 where: short stacking energy: -142.490 Base-Backbone interact. energy: 0.226 local terms energy: -155.555497 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -452.866359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.866359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.866359 (E_RNA) where: Base-Base interactions energy: -308.623 where: short stacking energy: -149.200 Base-Backbone interact. energy: -0.283 local terms energy: -143.959544 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -20.028 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: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -427.283356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.283356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.283356 (E_RNA) where: Base-Base interactions energy: -282.863 where: short stacking energy: -130.611 Base-Backbone interact. energy: -0.297 local terms energy: -144.123039 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -22.463 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: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -397.864292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.864292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.864292 (E_RNA) where: Base-Base interactions energy: -267.827 where: short stacking energy: -113.748 Base-Backbone interact. energy: -0.827 local terms energy: -129.210321 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -392.561786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.561786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.561786 (E_RNA) where: Base-Base interactions energy: -267.352 where: short stacking energy: -115.871 Base-Backbone interact. energy: -0.921 local terms energy: -124.289011 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -259.633846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.633846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.633846 (E_RNA) where: Base-Base interactions energy: -160.254 where: short stacking energy: -64.942 Base-Backbone interact. energy: -1.368 local terms energy: -98.011716 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -12.300 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: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -207.650272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.650272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.650272 (E_RNA) where: Base-Base interactions energy: -112.971 where: short stacking energy: -56.394 Base-Backbone interact. energy: -0.416 local terms energy: -94.263353 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -6.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -144.589480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.589480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.589480 (E_RNA) where: Base-Base interactions energy: -55.966 where: short stacking energy: -55.966 Base-Backbone interact. energy: -0.479 local terms energy: -88.144427 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -6.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -465.559761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.559761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.559761 (E_RNA) where: Base-Base interactions energy: -314.882 where: short stacking energy: -142.431 Base-Backbone interact. energy: -0.017 local terms energy: -150.660623 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -476.610628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.610628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.610628 (E_RNA) where: Base-Base interactions energy: -321.860 where: short stacking energy: -156.298 Base-Backbone interact. energy: 0.756 local terms energy: -155.506291 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -47.469 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: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -465.604835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.604835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.604835 (E_RNA) where: Base-Base interactions energy: -310.187 where: short stacking energy: -142.873 Base-Backbone interact. energy: -0.006 local terms energy: -155.412050 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -21.222 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: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -445.591626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.591626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.591626 (E_RNA) where: Base-Base interactions energy: -306.815 where: short stacking energy: -144.567 Base-Backbone interact. energy: 0.273 local terms energy: -139.049376 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -434.979170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.979170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.979170 (E_RNA) where: Base-Base interactions energy: -301.305 where: short stacking energy: -141.624 Base-Backbone interact. energy: -0.192 local terms energy: -133.482307 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -36.912 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: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -426.681661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.681661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.681661 (E_RNA) where: Base-Base interactions energy: -294.673 where: short stacking energy: -126.821 Base-Backbone interact. energy: -0.250 local terms energy: -131.758483 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -395.054682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.054682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.054682 (E_RNA) where: Base-Base interactions energy: -267.162 where: short stacking energy: -117.930 Base-Backbone interact. energy: 0.762 local terms energy: -128.654540 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -218.652285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.652285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.652285 (E_RNA) where: Base-Base interactions energy: -113.328 where: short stacking energy: -63.250 Base-Backbone interact. energy: -0.158 local terms energy: -105.166387 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -15.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -206.464831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.464831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.464831 (E_RNA) where: Base-Base interactions energy: -111.833 where: short stacking energy: -64.096 Base-Backbone interact. energy: -0.132 local terms energy: -94.498998 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -11.445 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: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -132.713193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.713193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.713193 (E_RNA) where: Base-Base interactions energy: -44.211 where: short stacking energy: -44.111 Base-Backbone interact. energy: -0.594 local terms energy: -87.908019 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -9.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -469.851832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.851832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.851832 (E_RNA) where: Base-Base interactions energy: -311.268 where: short stacking energy: -146.172 Base-Backbone interact. energy: -0.299 local terms energy: -158.285090 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -465.697828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.697828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.697828 (E_RNA) where: Base-Base interactions energy: -320.354 where: short stacking energy: -144.852 Base-Backbone interact. energy: 0.346 local terms energy: -145.690055 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -457.397239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.397239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.397239 (E_RNA) where: Base-Base interactions energy: -308.018 where: short stacking energy: -144.956 Base-Backbone interact. energy: -0.003 local terms energy: -149.376970 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -41.410 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: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -458.690421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.690421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.690421 (E_RNA) where: Base-Base interactions energy: -303.870 where: short stacking energy: -138.033 Base-Backbone interact. energy: -0.468 local terms energy: -154.352361 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -438.226523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.226523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.226523 (E_RNA) where: Base-Base interactions energy: -300.201 where: short stacking energy: -132.746 Base-Backbone interact. energy: -0.094 local terms energy: -137.931884 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -13.408 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: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -415.456453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.456453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.456453 (E_RNA) where: Base-Base interactions energy: -291.411 where: short stacking energy: -113.123 Base-Backbone interact. energy: -0.071 local terms energy: -123.974996 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -395.193545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.193545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.193545 (E_RNA) where: Base-Base interactions energy: -270.703 where: short stacking energy: -121.422 Base-Backbone interact. energy: -1.316 local terms energy: -123.174170 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -216.311132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.311132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.311132 (E_RNA) where: Base-Base interactions energy: -123.379 where: short stacking energy: -62.729 Base-Backbone interact. energy: -0.416 local terms energy: -92.516302 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -10.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -204.054066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.054066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.054066 (E_RNA) where: Base-Base interactions energy: -100.757 where: short stacking energy: -57.756 Base-Backbone interact. energy: -0.383 local terms energy: -102.914358 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -4.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -140.739045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.739045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.739045 (E_RNA) where: Base-Base interactions energy: -62.085 where: short stacking energy: -61.319 Base-Backbone interact. energy: -0.223 local terms energy: -78.431322 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -2.917 tors. eta vs tors. theta energy: -9.530 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: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -488.179874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.179874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.179874 (E_RNA) where: Base-Base interactions energy: -330.202 where: short stacking energy: -154.629 Base-Backbone interact. energy: -0.359 local terms energy: -157.618834 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -25.625 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: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -472.530025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.530025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.530025 (E_RNA) where: Base-Base interactions energy: -322.466 where: short stacking energy: -151.467 Base-Backbone interact. energy: -0.017 local terms energy: -150.046216 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -455.323334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.323334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.323334 (E_RNA) where: Base-Base interactions energy: -304.556 where: short stacking energy: -147.797 Base-Backbone interact. energy: -0.066 local terms energy: -150.700849 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -443.385578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.385578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.385578 (E_RNA) where: Base-Base interactions energy: -290.877 where: short stacking energy: -136.242 Base-Backbone interact. energy: -0.328 local terms energy: -152.180284 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -44.861 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: 479 Temperature: 1.100000 Total energy: -422.003238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.003238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.003238 (E_RNA) where: Base-Base interactions energy: -290.769 where: short stacking energy: -122.956 Base-Backbone interact. energy: -0.266 local terms energy: -130.968432 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -36.050 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: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -378.750376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.750376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.750376 (E_RNA) where: Base-Base interactions energy: -245.148 where: short stacking energy: -105.380 Base-Backbone interact. energy: -0.308 local terms energy: -133.294066 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -393.822675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.822675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.822675 (E_RNA) where: Base-Base interactions energy: -268.630 where: short stacking energy: -116.280 Base-Backbone interact. energy: -0.220 local terms energy: -124.972694 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -30.950 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: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -221.023108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.023108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.023108 (E_RNA) where: Base-Base interactions energy: -124.955 where: short stacking energy: -73.767 Base-Backbone interact. energy: 0.406 local terms energy: -96.474056 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -8.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -194.288868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.288868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.288868 (E_RNA) where: Base-Base interactions energy: -118.538 where: short stacking energy: -70.752 Base-Backbone interact. energy: 1.993 local terms energy: -77.744034 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -128.876214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.876214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.876214 (E_RNA) where: Base-Base interactions energy: -46.042 where: short stacking energy: -39.230 Base-Backbone interact. energy: 0.062 local terms energy: -82.896156 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -2.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -484.038333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.038333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.038333 (E_RNA) where: Base-Base interactions energy: -326.728 where: short stacking energy: -150.630 Base-Backbone interact. energy: -0.002 local terms energy: -157.308976 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -460.386655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.386655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.386655 (E_RNA) where: Base-Base interactions energy: -319.201 where: short stacking energy: -142.133 Base-Backbone interact. energy: -0.237 local terms energy: -140.948527 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -442.399453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.399453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.399453 (E_RNA) where: Base-Base interactions energy: -293.286 where: short stacking energy: -124.344 Base-Backbone interact. energy: -0.134 local terms energy: -148.979169 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -438.272190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.272190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.272190 (E_RNA) where: Base-Base interactions energy: -294.334 where: short stacking energy: -135.290 Base-Backbone interact. energy: -0.011 local terms energy: -143.927501 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -38.556 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: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -425.761768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.761768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.761768 (E_RNA) where: Base-Base interactions energy: -285.678 where: short stacking energy: -130.169 Base-Backbone interact. energy: -0.968 local terms energy: -139.115646 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -394.440473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.440473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.440473 (E_RNA) where: Base-Base interactions energy: -251.502 where: short stacking energy: -99.601 Base-Backbone interact. energy: -0.391 local terms energy: -142.547363 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -383.699842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.699842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.699842 (E_RNA) where: Base-Base interactions energy: -264.085 where: short stacking energy: -114.490 Base-Backbone interact. energy: -0.542 local terms energy: -119.072508 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -244.745579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.745579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.745579 (E_RNA) where: Base-Base interactions energy: -128.699 where: short stacking energy: -75.723 Base-Backbone interact. energy: -0.446 local terms energy: -115.600856 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -19.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -152.616072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.616072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.616072 (E_RNA) where: Base-Base interactions energy: -57.929 where: short stacking energy: -54.313 Base-Backbone interact. energy: -0.635 local terms energy: -94.052513 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -0.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -142.182065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.182065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.182065 (E_RNA) where: Base-Base interactions energy: -65.046 where: short stacking energy: -54.302 Base-Backbone interact. energy: 2.445 local terms energy: -79.580436 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: 4.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -474.837106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.837106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.837106 (E_RNA) where: Base-Base interactions energy: -317.143 where: short stacking energy: -147.854 Base-Backbone interact. energy: -0.577 local terms energy: -157.117900 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -461.945813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.945813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.945813 (E_RNA) where: Base-Base interactions energy: -307.810 where: short stacking energy: -141.665 Base-Backbone interact. energy: -0.038 local terms energy: -154.097881 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -25.780 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: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -458.833468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.833468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.833468 (E_RNA) where: Base-Base interactions energy: -304.064 where: short stacking energy: -138.093 Base-Backbone interact. energy: -0.892 local terms energy: -153.877395 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -449.537340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.537340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.537340 (E_RNA) where: Base-Base interactions energy: -308.593 where: short stacking energy: -142.001 Base-Backbone interact. energy: -0.843 local terms energy: -140.101261 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -21.646 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: 481 Temperature: 1.100000 Total energy: -426.192084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.192084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.192084 (E_RNA) where: Base-Base interactions energy: -288.248 where: short stacking energy: -129.537 Base-Backbone interact. energy: 0.947 local terms energy: -138.891553 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -34.394 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: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -414.984408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.984408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.984408 (E_RNA) where: Base-Base interactions energy: -282.331 where: short stacking energy: -124.758 Base-Backbone interact. energy: -1.638 local terms energy: -131.015279 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -20.135 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: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -398.383394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.383394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.383394 (E_RNA) where: Base-Base interactions energy: -272.133 where: short stacking energy: -115.218 Base-Backbone interact. energy: 0.408 local terms energy: -126.657908 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -13.877 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: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -225.326647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.326647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.326647 (E_RNA) where: Base-Base interactions energy: -136.994 where: short stacking energy: -74.850 Base-Backbone interact. energy: -0.146 local terms energy: -88.187220 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -17.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -140.620047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.620047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.620047 (E_RNA) where: Base-Base interactions energy: -53.463 where: short stacking energy: -48.099 Base-Backbone interact. energy: 1.233 local terms energy: -88.389965 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -4.892 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: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -132.161993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.161993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.161993 (E_RNA) where: Base-Base interactions energy: -58.177 where: short stacking energy: -51.666 Base-Backbone interact. energy: -0.943 local terms energy: -73.041271 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -3.791 tors. eta vs tors. theta energy: 0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -468.379241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.379241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.379241 (E_RNA) where: Base-Base interactions energy: -321.966 where: short stacking energy: -144.280 Base-Backbone interact. energy: -0.873 local terms energy: -145.540191 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -38.651 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: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -470.975753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.975753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.975753 (E_RNA) where: Base-Base interactions energy: -325.116 where: short stacking energy: -152.794 Base-Backbone interact. energy: -0.093 local terms energy: -145.766190 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -457.497666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.497666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.497666 (E_RNA) where: Base-Base interactions energy: -304.731 where: short stacking energy: -128.037 Base-Backbone interact. energy: 0.711 local terms energy: -153.477449 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -451.633713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.633713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.633713 (E_RNA) where: Base-Base interactions energy: -303.147 where: short stacking energy: -144.599 Base-Backbone interact. energy: -0.059 local terms energy: -148.428464 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -44.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -437.230211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.230211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.230211 (E_RNA) where: Base-Base interactions energy: -279.168 where: short stacking energy: -129.544 Base-Backbone interact. energy: -0.009 local terms energy: -158.052933 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -42.535 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: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -411.593371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.593371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.593371 (E_RNA) where: Base-Base interactions energy: -278.496 where: short stacking energy: -124.230 Base-Backbone interact. energy: -0.690 local terms energy: -132.406943 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -384.840676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.840676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.840676 (E_RNA) where: Base-Base interactions energy: -243.614 where: short stacking energy: -99.618 Base-Backbone interact. energy: -0.332 local terms energy: -140.894945 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -35.654 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: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -242.106714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.106714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.106714 (E_RNA) where: Base-Base interactions energy: -133.362 where: short stacking energy: -76.689 Base-Backbone interact. energy: -0.263 local terms energy: -108.481798 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -11.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -136.922330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.922330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.922330 (E_RNA) where: Base-Base interactions energy: -46.882 where: short stacking energy: -44.917 Base-Backbone interact. energy: 1.164 local terms energy: -91.203989 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -2.742 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: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -138.228342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.228342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.228342 (E_RNA) where: Base-Base interactions energy: -60.391 where: short stacking energy: -34.488 Base-Backbone interact. energy: -0.469 local terms energy: -77.368177 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -11.700 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: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -475.372493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.372493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.372493 (E_RNA) where: Base-Base interactions energy: -319.888 where: short stacking energy: -144.317 Base-Backbone interact. energy: -0.188 local terms energy: -155.296550 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -465.374307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.374307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.374307 (E_RNA) where: Base-Base interactions energy: -310.707 where: short stacking energy: -139.308 Base-Backbone interact. energy: -0.005 local terms energy: -154.662131 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -26.278 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: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -472.122943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.122943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.122943 (E_RNA) where: Base-Base interactions energy: -309.943 where: short stacking energy: -143.910 Base-Backbone interact. energy: 0.037 local terms energy: -162.216769 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -451.468500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.468500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.468500 (E_RNA) where: Base-Base interactions energy: -303.019 where: short stacking energy: -143.351 Base-Backbone interact. energy: 0.096 local terms energy: -148.545810 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -17.854 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: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -457.168575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.168575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.168575 (E_RNA) where: Base-Base interactions energy: -307.471 where: short stacking energy: -139.476 Base-Backbone interact. energy: 1.656 local terms energy: -151.353663 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -411.008636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.008636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.008636 (E_RNA) where: Base-Base interactions energy: -277.418 where: short stacking energy: -111.505 Base-Backbone interact. energy: -0.110 local terms energy: -133.480416 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -386.214554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.214554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.214554 (E_RNA) where: Base-Base interactions energy: -259.203 where: short stacking energy: -122.617 Base-Backbone interact. energy: -0.170 local terms energy: -126.841837 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -39.478 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: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -238.385297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.385297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.385297 (E_RNA) where: Base-Base interactions energy: -125.950 where: short stacking energy: -68.753 Base-Backbone interact. energy: -0.338 local terms energy: -112.097223 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -18.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -138.486203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.486203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.486203 (E_RNA) where: Base-Base interactions energy: -49.647 where: short stacking energy: -49.377 Base-Backbone interact. energy: -1.078 local terms energy: -87.761023 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -6.415 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: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -140.294858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.294858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.294858 (E_RNA) where: Base-Base interactions energy: -57.801 where: short stacking energy: -46.736 Base-Backbone interact. energy: -0.464 local terms energy: -82.030264 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -11.128 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: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -471.126753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.126753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.126753 (E_RNA) where: Base-Base interactions energy: -320.641 where: short stacking energy: -150.824 Base-Backbone interact. energy: -0.025 local terms energy: -150.460332 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -19.461 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: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -468.631817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.631817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.631817 (E_RNA) where: Base-Base interactions energy: -327.518 where: short stacking energy: -152.640 Base-Backbone interact. energy: 0.611 local terms energy: -141.725285 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -23.789 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: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -458.753778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.753778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.753778 (E_RNA) where: Base-Base interactions energy: -307.495 where: short stacking energy: -141.557 Base-Backbone interact. energy: -0.069 local terms energy: -151.190109 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -464.367504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.367504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.367504 (E_RNA) where: Base-Base interactions energy: -308.841 where: short stacking energy: -144.459 Base-Backbone interact. energy: -0.220 local terms energy: -155.306517 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -46.183 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: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -428.214562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.214562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.214562 (E_RNA) where: Base-Base interactions energy: -287.368 where: short stacking energy: -128.099 Base-Backbone interact. energy: -0.230 local terms energy: -140.616207 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -410.596128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.596128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.596128 (E_RNA) where: Base-Base interactions energy: -269.840 where: short stacking energy: -110.373 Base-Backbone interact. energy: -0.235 local terms energy: -140.521825 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -35.526 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: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -401.614502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.614502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.614502 (E_RNA) where: Base-Base interactions energy: -271.582 where: short stacking energy: -117.125 Base-Backbone interact. energy: -0.141 local terms energy: -129.891786 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -218.299584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.299584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.299584 (E_RNA) where: Base-Base interactions energy: -112.943 where: short stacking energy: -72.286 Base-Backbone interact. energy: 0.897 local terms energy: -106.254303 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -13.828 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: 484 Temperature: 1.300000 Total energy: -148.243111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.243111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.243111 (E_RNA) where: Base-Base interactions energy: -67.610 where: short stacking energy: -44.638 Base-Backbone interact. energy: -0.885 local terms energy: -79.747664 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: 4.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -148.140846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.140846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.140846 (E_RNA) where: Base-Base interactions energy: -62.084 where: short stacking energy: -62.084 Base-Backbone interact. energy: 0.372 local terms energy: -86.428302 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -10.110 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: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -484.226136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.226136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.226136 (E_RNA) where: Base-Base interactions energy: -325.814 where: short stacking energy: -146.474 Base-Backbone interact. energy: -0.828 local terms energy: -157.583831 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -24.517 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: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -470.997720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.997720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.997720 (E_RNA) where: Base-Base interactions energy: -316.364 where: short stacking energy: -148.850 Base-Backbone interact. energy: -0.293 local terms energy: -154.340378 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -24.575 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: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -467.590909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.590909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.590909 (E_RNA) where: Base-Base interactions energy: -320.449 where: short stacking energy: -151.583 Base-Backbone interact. energy: -0.002 local terms energy: -147.139593 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -46.253 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: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -462.818950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.818950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.818950 (E_RNA) where: Base-Base interactions energy: -311.205 where: short stacking energy: -149.198 Base-Backbone interact. energy: -0.001 local terms energy: -151.613047 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -448.335445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.335445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.335445 (E_RNA) where: Base-Base interactions energy: -304.342 where: short stacking energy: -143.711 Base-Backbone interact. energy: -0.350 local terms energy: -143.643928 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -412.888806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.888806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.888806 (E_RNA) where: Base-Base interactions energy: -280.673 where: short stacking energy: -123.546 Base-Backbone interact. energy: -0.061 local terms energy: -132.154760 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -420.579859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.579859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.579859 (E_RNA) where: Base-Base interactions energy: -291.855 where: short stacking energy: -125.707 Base-Backbone interact. energy: -0.515 local terms energy: -128.209860 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -39.932 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: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -228.302863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.302863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.302863 (E_RNA) where: Base-Base interactions energy: -137.857 where: short stacking energy: -75.223 Base-Backbone interact. energy: -0.336 local terms energy: -90.109812 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -10.373 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: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -214.359663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.359663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.359663 (E_RNA) where: Base-Base interactions energy: -117.771 where: short stacking energy: -56.523 Base-Backbone interact. energy: 0.994 local terms energy: -97.582772 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -0.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -138.971272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.971272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.971272 (E_RNA) where: Base-Base interactions energy: -54.979 where: short stacking energy: -54.979 Base-Backbone interact. energy: -0.502 local terms energy: -83.490279 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -4.407 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: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -471.621607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.621607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.621607 (E_RNA) where: Base-Base interactions energy: -307.216 where: short stacking energy: -137.212 Base-Backbone interact. energy: -0.094 local terms energy: -164.311845 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -464.091892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.091892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.091892 (E_RNA) where: Base-Base interactions energy: -312.177 where: short stacking energy: -145.193 Base-Backbone interact. energy: -0.454 local terms energy: -151.460653 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -452.666140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.666140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.666140 (E_RNA) where: Base-Base interactions energy: -307.462 where: short stacking energy: -142.009 Base-Backbone interact. energy: -0.095 local terms energy: -145.109070 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -453.857894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.857894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.857894 (E_RNA) where: Base-Base interactions energy: -303.065 where: short stacking energy: -139.264 Base-Backbone interact. energy: -0.026 local terms energy: -150.766896 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -422.733048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.733048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.733048 (E_RNA) where: Base-Base interactions energy: -288.269 where: short stacking energy: -126.021 Base-Backbone interact. energy: 0.127 local terms energy: -134.590647 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -433.646482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.646482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.646482 (E_RNA) where: Base-Base interactions energy: -290.549 where: short stacking energy: -121.397 Base-Backbone interact. energy: -1.186 local terms energy: -141.912269 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -432.554324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.554324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.554324 (E_RNA) where: Base-Base interactions energy: -288.498 where: short stacking energy: -127.563 Base-Backbone interact. energy: -1.660 local terms energy: -142.396860 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -245.003573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.003573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.003573 (E_RNA) where: Base-Base interactions energy: -134.231 where: short stacking energy: -75.887 Base-Backbone interact. energy: -0.707 local terms energy: -110.066171 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -23.975 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: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -212.415152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.415152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.415152 (E_RNA) where: Base-Base interactions energy: -113.895 where: short stacking energy: -56.140 Base-Backbone interact. energy: -1.468 local terms energy: -97.052435 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -3.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -149.170576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.170576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.170576 (E_RNA) where: Base-Base interactions energy: -60.752 where: short stacking energy: -57.411 Base-Backbone interact. energy: 1.071 local terms energy: -89.489478 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -3.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -468.198472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.198472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.198472 (E_RNA) where: Base-Base interactions energy: -313.704 where: short stacking energy: -147.729 Base-Backbone interact. energy: -0.200 local terms energy: -154.294717 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -462.652036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.652036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.652036 (E_RNA) where: Base-Base interactions energy: -307.664 where: short stacking energy: -142.639 Base-Backbone interact. energy: 0.186 local terms energy: -155.174112 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -461.194380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.194380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.194380 (E_RNA) where: Base-Base interactions energy: -310.979 where: short stacking energy: -144.818 Base-Backbone interact. energy: -0.066 local terms energy: -150.150056 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -43.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -431.353773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.353773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.353773 (E_RNA) where: Base-Base interactions energy: -291.791 where: short stacking energy: -132.914 Base-Backbone interact. energy: -0.708 local terms energy: -138.854871 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -438.495448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.495448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.495448 (E_RNA) where: Base-Base interactions energy: -298.882 where: short stacking energy: -133.626 Base-Backbone interact. energy: -0.003 local terms energy: -139.610218 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -19.937 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: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -412.929015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.929015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.929015 (E_RNA) where: Base-Base interactions energy: -281.042 where: short stacking energy: -122.565 Base-Backbone interact. energy: 1.639 local terms energy: -133.525573 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -430.382290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.382290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.382290 (E_RNA) where: Base-Base interactions energy: -303.311 where: short stacking energy: -137.501 Base-Backbone interact. energy: -0.004 local terms energy: -127.066884 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -249.557323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.557323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.557323 (E_RNA) where: Base-Base interactions energy: -135.250 where: short stacking energy: -90.065 Base-Backbone interact. energy: -0.326 local terms energy: -113.982297 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -17.688 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: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -202.942402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.942402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.942402 (E_RNA) where: Base-Base interactions energy: -102.627 where: short stacking energy: -52.042 Base-Backbone interact. energy: -0.206 local terms energy: -100.109405 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -5.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -139.822404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.822404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.822404 (E_RNA) where: Base-Base interactions energy: -64.926 where: short stacking energy: -48.456 Base-Backbone interact. energy: -0.503 local terms energy: -74.393157 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -5.065 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -476.594108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.594108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.594108 (E_RNA) where: Base-Base interactions energy: -324.807 where: short stacking energy: -151.530 Base-Backbone interact. energy: -0.418 local terms energy: -151.369115 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -44.144 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: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -478.039664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.039664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.039664 (E_RNA) where: Base-Base interactions energy: -313.596 where: short stacking energy: -149.942 Base-Backbone interact. energy: -0.803 local terms energy: -163.640863 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -47.138 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: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -466.523449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.523449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.523449 (E_RNA) where: Base-Base interactions energy: -315.682 where: short stacking energy: -144.710 Base-Backbone interact. energy: -0.102 local terms energy: -150.739455 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -441.323104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.323104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.323104 (E_RNA) where: Base-Base interactions energy: -295.980 where: short stacking energy: -125.631 Base-Backbone interact. energy: -0.137 local terms energy: -145.205837 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -37.663 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: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -431.103129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.103129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.103129 (E_RNA) where: Base-Base interactions energy: -284.677 where: short stacking energy: -127.742 Base-Backbone interact. energy: -0.313 local terms energy: -146.113170 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -416.028003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.028003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.028003 (E_RNA) where: Base-Base interactions energy: -280.384 where: short stacking energy: -119.632 Base-Backbone interact. energy: -0.177 local terms energy: -135.467928 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -412.713177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.713177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.713177 (E_RNA) where: Base-Base interactions energy: -283.861 where: short stacking energy: -122.226 Base-Backbone interact. energy: -0.220 local terms energy: -128.633066 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -231.059337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.059337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.059337 (E_RNA) where: Base-Base interactions energy: -119.318 where: short stacking energy: -71.462 Base-Backbone interact. energy: -0.003 local terms energy: -111.738754 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -20.141 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: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -222.304023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.304023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.304023 (E_RNA) where: Base-Base interactions energy: -122.889 where: short stacking energy: -58.856 Base-Backbone interact. energy: -0.775 local terms energy: -98.639982 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -5.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -127.861953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.861953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.861953 (E_RNA) where: Base-Base interactions energy: -41.357 where: short stacking energy: -40.324 Base-Backbone interact. energy: -0.026 local terms energy: -86.479526 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: 2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -466.265050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.265050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.265050 (E_RNA) where: Base-Base interactions energy: -306.913 where: short stacking energy: -137.348 Base-Backbone interact. energy: -0.303 local terms energy: -159.049045 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -21.694 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: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -471.145760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.145760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.145760 (E_RNA) where: Base-Base interactions energy: -323.675 where: short stacking energy: -150.081 Base-Backbone interact. energy: -0.188 local terms energy: -147.281886 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -43.695 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: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -460.614869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.614869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.614869 (E_RNA) where: Base-Base interactions energy: -311.753 where: short stacking energy: -148.636 Base-Backbone interact. energy: -0.005 local terms energy: -148.857616 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -17.978 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: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -447.168614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.168614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.168614 (E_RNA) where: Base-Base interactions energy: -314.882 where: short stacking energy: -147.629 Base-Backbone interact. energy: -0.060 local terms energy: -132.226260 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -19.437 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: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -424.234509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.234509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.234509 (E_RNA) where: Base-Base interactions energy: -291.718 where: short stacking energy: -131.422 Base-Backbone interact. energy: 0.931 local terms energy: -133.447875 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -435.944611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.944611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.944611 (E_RNA) where: Base-Base interactions energy: -297.512 where: short stacking energy: -139.958 Base-Backbone interact. energy: -0.033 local terms energy: -138.399304 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -385.923854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.923854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.923854 (E_RNA) where: Base-Base interactions energy: -258.899 where: short stacking energy: -112.375 Base-Backbone interact. energy: -0.005 local terms energy: -127.019886 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -37.898 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: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -240.966668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.966668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.966668 (E_RNA) where: Base-Base interactions energy: -142.572 where: short stacking energy: -67.145 Base-Backbone interact. energy: 1.610 local terms energy: -100.005063 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -7.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -227.710280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.710280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.710280 (E_RNA) where: Base-Base interactions energy: -122.751 where: short stacking energy: -70.377 Base-Backbone interact. energy: -0.568 local terms energy: -104.390816 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -17.749 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: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -134.315308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.315308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.315308 (E_RNA) where: Base-Base interactions energy: -61.839 where: short stacking energy: -37.122 Base-Backbone interact. energy: 1.078 local terms energy: -73.554581 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -1.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -474.592948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.592948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.592948 (E_RNA) where: Base-Base interactions energy: -318.577 where: short stacking energy: -148.876 Base-Backbone interact. energy: -0.007 local terms energy: -156.009824 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -463.225044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.225044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.225044 (E_RNA) where: Base-Base interactions energy: -309.993 where: short stacking energy: -143.762 Base-Backbone interact. energy: -0.456 local terms energy: -152.775935 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -444.832816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.832816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.832816 (E_RNA) where: Base-Base interactions energy: -299.658 where: short stacking energy: -124.227 Base-Backbone interact. energy: -0.368 local terms energy: -144.806017 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -448.774786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.774786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.774786 (E_RNA) where: Base-Base interactions energy: -300.284 where: short stacking energy: -126.379 Base-Backbone interact. energy: -0.108 local terms energy: -148.383475 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -18.624 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: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -446.521602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.521602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.521602 (E_RNA) where: Base-Base interactions energy: -300.910 where: short stacking energy: -139.904 Base-Backbone interact. energy: -0.598 local terms energy: -145.012917 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -43.125 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: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -402.083646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.083646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.083646 (E_RNA) where: Base-Base interactions energy: -268.649 where: short stacking energy: -116.404 Base-Backbone interact. energy: -0.333 local terms energy: -133.102069 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -31.205 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: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -386.997203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.997203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.997203 (E_RNA) where: Base-Base interactions energy: -248.791 where: short stacking energy: -102.566 Base-Backbone interact. energy: -0.165 local terms energy: -138.040858 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -34.017 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: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -221.617333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.617333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.617333 (E_RNA) where: Base-Base interactions energy: -125.231 where: short stacking energy: -63.621 Base-Backbone interact. energy: -0.338 local terms energy: -96.047931 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -7.311 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: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -220.135808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.135808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.135808 (E_RNA) where: Base-Base interactions energy: -116.150 where: short stacking energy: -60.349 Base-Backbone interact. energy: -1.768 local terms energy: -102.217612 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -8.188 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: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -136.498561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.498561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.498561 (E_RNA) where: Base-Base interactions energy: -60.894 where: short stacking energy: -45.619 Base-Backbone interact. energy: -1.841 local terms energy: -73.763991 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -10.842 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: 3.892 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: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -492.001828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.001828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.001828 (E_RNA) where: Base-Base interactions energy: -330.615 where: short stacking energy: -156.188 Base-Backbone interact. energy: -0.185 local terms energy: -161.201857 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -467.222256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.222256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.222256 (E_RNA) where: Base-Base interactions energy: -314.026 where: short stacking energy: -142.649 Base-Backbone interact. energy: -0.329 local terms energy: -152.866574 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -45.307 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: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -468.216603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.216603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.216603 (E_RNA) where: Base-Base interactions energy: -315.365 where: short stacking energy: -143.378 Base-Backbone interact. energy: -0.160 local terms energy: -152.691247 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -25.665 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: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -451.031480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.031480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.031480 (E_RNA) where: Base-Base interactions energy: -306.576 where: short stacking energy: -136.844 Base-Backbone interact. energy: -0.039 local terms energy: -144.415945 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -41.960 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: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -439.055244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.055244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.055244 (E_RNA) where: Base-Base interactions energy: -301.520 where: short stacking energy: -138.535 Base-Backbone interact. energy: -0.885 local terms energy: -136.650293 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -39.073 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: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -401.212098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.212098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.212098 (E_RNA) where: Base-Base interactions energy: -262.701 where: short stacking energy: -114.949 Base-Backbone interact. energy: -1.565 local terms energy: -136.946216 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -422.560289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.560289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.560289 (E_RNA) where: Base-Base interactions energy: -279.899 where: short stacking energy: -118.279 Base-Backbone interact. energy: -0.388 local terms energy: -142.273916 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -42.118 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: 491 Temperature: 1.250000 Total energy: -216.425267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.425267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.425267 (E_RNA) where: Base-Base interactions energy: -120.900 where: short stacking energy: -67.485 Base-Backbone interact. energy: -0.283 local terms energy: -95.242398 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -7.028 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: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -212.669580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.669580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.669580 (E_RNA) where: Base-Base interactions energy: -104.529 where: short stacking energy: -46.458 Base-Backbone interact. energy: -0.580 local terms energy: -107.560489 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -142.882516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.882516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.882516 (E_RNA) where: Base-Base interactions energy: -69.941 where: short stacking energy: -50.987 Base-Backbone interact. energy: 0.371 local terms energy: -73.312833 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -0.956 tors. eta vs tors. theta energy: -2.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/S100A9-5UTR-c3a7d6ab_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -475.344313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.344313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.344313 (E_RNA) where: Base-Base interactions energy: -319.111 where: short stacking energy: -144.545 Base-Backbone interact. energy: -0.002 local terms energy: -156.231658 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -482.267063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.267063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.267063 (E_RNA) where: Base-Base interactions energy: -327.337 where: short stacking energy: -145.869 Base-Backbone interact. energy: -1.090 local terms energy: -153.840242 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -457.666163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.666163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.666163 (E_RNA) where: Base-Base interactions energy: -313.233 where: short stacking energy: -140.869 Base-Backbone interact. energy: -0.073 local terms energy: -144.360292 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -462.827371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.827371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.827371 (E_RNA) where: Base-Base interactions energy: -308.172 where: short stacking energy: -137.556 Base-Backbone interact. energy: -0.066 local terms energy: -154.588935 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -411.619767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.619767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.619767 (E_RNA) where: Base-Base interactions energy: -286.171 where: short stacking energy: -120.630 Base-Backbone interact. energy: -0.778 local terms energy: -124.670555 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -420.840138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.840138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.840138 (E_RNA) where: Base-Base interactions energy: -294.183 where: short stacking energy: -125.515 Base-Backbone interact. energy: 1.687 local terms energy: -128.344061 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -39.157 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: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -411.726209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.726209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.726209 (E_RNA) where: Base-Base interactions energy: -273.415 where: short stacking energy: -124.805 Base-Backbone interact. energy: -0.097 local terms energy: -138.214751 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -215.977546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.977546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.977546 (E_RNA) where: Base-Base interactions energy: -116.074 where: short stacking energy: -62.281 Base-Backbone interact. energy: -0.802 local terms energy: -99.101930 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -7.957 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: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -176.103052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.103052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.103052 (E_RNA) where: Base-Base interactions energy: -97.622 where: short stacking energy: -43.943 Base-Backbone interact. energy: -0.696 local terms energy: -77.784626 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -15.853 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: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -132.137272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.137272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.137272 (E_RNA) where: Base-Base interactions energy: -48.873 where: short stacking energy: -45.184 Base-Backbone interact. energy: -0.505 local terms energy: -82.759469 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -0.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -463.831542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.831542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.831542 (E_RNA) where: Base-Base interactions energy: -320.398 where: short stacking energy: -139.890 Base-Backbone interact. energy: -0.126 local terms energy: -143.307517 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -41.405 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: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -447.781165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.781165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.781165 (E_RNA) where: Base-Base interactions energy: -300.323 where: short stacking energy: -132.630 Base-Backbone interact. energy: -0.096 local terms energy: -147.362217 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -455.653030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.653030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.653030 (E_RNA) where: Base-Base interactions energy: -310.760 where: short stacking energy: -141.634 Base-Backbone interact. energy: -0.105 local terms energy: -144.788769 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -40.045 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: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -431.687637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.687637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.687637 (E_RNA) where: Base-Base interactions energy: -287.301 where: short stacking energy: -127.767 Base-Backbone interact. energy: -0.411 local terms energy: -143.975064 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -447.480191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.480191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.480191 (E_RNA) where: Base-Base interactions energy: -308.202 where: short stacking energy: -140.067 Base-Backbone interact. energy: -0.069 local terms energy: -139.209641 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -19.527 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: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -425.786211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.786211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.786211 (E_RNA) where: Base-Base interactions energy: -287.806 where: short stacking energy: -128.020 Base-Backbone interact. energy: 1.291 local terms energy: -139.270711 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -429.724892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.724892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.724892 (E_RNA) where: Base-Base interactions energy: -281.378 where: short stacking energy: -130.043 Base-Backbone interact. energy: -0.193 local terms energy: -148.153679 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -211.642358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.642358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.642358 (E_RNA) where: Base-Base interactions energy: -123.027 where: short stacking energy: -59.734 Base-Backbone interact. energy: -0.304 local terms energy: -88.311275 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -5.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -218.325188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.325188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.325188 (E_RNA) where: Base-Base interactions energy: -135.114 where: short stacking energy: -58.890 Base-Backbone interact. energy: -0.847 local terms energy: -82.364489 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -4.202 tors. eta vs tors. theta energy: -12.671 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: 493 Temperature: 1.350000 Total energy: -140.884345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.884345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.884345 (E_RNA) where: Base-Base interactions energy: -46.593 where: short stacking energy: -46.593 Base-Backbone interact. energy: 0.003 local terms energy: -94.294247 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -9.600 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) DONE DONE